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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-0bb1ec43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-0bb1ec43/inputs/seq.fa: 1 curr_seq: _GCAGGAUGCAUUCAGUUAGUGUCCUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGGAUGCAUUCAGUUAGUGUCCUGC 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -163.670606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.670606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.670606 (E_RNA) where: Base-Base interactions energy: -73.493 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.077 local terms energy: -90.100615 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -14.831 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -168.916456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.916456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.916456 (E_RNA) where: Base-Base interactions energy: -89.266 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.008 local terms energy: -79.642059 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -16.419 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: 2 Temperature: 1.000000 Total energy: -143.524287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.524287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.524287 (E_RNA) where: Base-Base interactions energy: -61.918 where: short stacking energy: -59.299 Base-Backbone interact. energy: -0.318 local terms energy: -81.288235 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -172.014513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.014513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.014513 (E_RNA) where: Base-Base interactions energy: -89.780 where: short stacking energy: -49.275 Base-Backbone interact. energy: -0.718 local terms energy: -81.516347 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -10.771 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: 2 Temperature: 1.100000 Total energy: -122.752752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.752752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.752752 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -44.424 Base-Backbone interact. energy: 0.245 local terms energy: -76.313818 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -9.984 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -149.390338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.390338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.390338 (E_RNA) where: Base-Base interactions energy: -69.262 where: short stacking energy: -47.749 Base-Backbone interact. energy: -0.478 local terms energy: -79.650133 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -8.793 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -133.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.892755 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.638 local terms energy: -61.918810 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -106.816052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.816052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816052 (E_RNA) where: Base-Base interactions energy: -41.950 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.010 local terms energy: -64.856108 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -103.319957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.319957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.319957 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -99.722468 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -6.721 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -103.272515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.272515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.272515 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -99.675026 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -167.433762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.433762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.433762 (E_RNA) where: Base-Base interactions energy: -76.223 where: short stacking energy: -73.600 Base-Backbone interact. energy: -0.085 local terms energy: -91.125805 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -164.856469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.856469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.856469 (E_RNA) where: Base-Base interactions energy: -78.332 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.738 local terms energy: -85.786532 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -170.121517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.121517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.121517 (E_RNA) where: Base-Base interactions energy: -81.285 where: short stacking energy: -72.527 Base-Backbone interact. energy: -0.104 local terms energy: -88.732323 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -16.829 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: 3 Temperature: 1.050000 Total energy: -178.959234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.959234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.959234 (E_RNA) where: Base-Base interactions energy: -103.273 where: short stacking energy: -56.355 Base-Backbone interact. energy: -0.092 local terms energy: -75.594711 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -120.817453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.817453 (E_RNA) where: Base-Base interactions energy: -58.020 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.126 local terms energy: -62.672056 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -4.610 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -125.254053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.254053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.254053 (E_RNA) where: Base-Base interactions energy: -54.435 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.235 local terms energy: -70.583965 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -9.683 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -112.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.333871 (E_RNA) where: Base-Base interactions energy: -45.903 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.154 local terms energy: -66.276912 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -3.837 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -106.561541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.561541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.561541 (E_RNA) where: Base-Base interactions energy: -44.858 where: short stacking energy: -27.990 Base-Backbone interact. energy: -0.488 local terms energy: -61.215715 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: 0.528 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -93.946923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.946923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.946923 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -34.677 Base-Backbone interact. energy: -0.039 local terms energy: -59.230621 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -98.309979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.309979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.309979 (E_RNA) where: Base-Base interactions energy: -46.744 where: short stacking energy: -29.914 Base-Backbone interact. energy: -1.309 local terms energy: -50.257151 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -9.517 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -200.974585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.974585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.974585 (E_RNA) where: Base-Base interactions energy: -115.536 where: short stacking energy: -69.048 Base-Backbone interact. energy: -0.784 local terms energy: -84.654004 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -152.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.257936 (E_RNA) where: Base-Base interactions energy: -69.681 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.016 local terms energy: -82.560623 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -222.085566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.085566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.085566 (E_RNA) where: Base-Base interactions energy: -136.414 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.382 local terms energy: -85.289909 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -147.114517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.114517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.114517 (E_RNA) where: Base-Base interactions energy: -66.985 where: short stacking energy: -51.799 Base-Backbone interact. energy: 1.423 local terms energy: -81.552434 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -165.596629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.596629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.596629 (E_RNA) where: Base-Base interactions energy: -87.711 where: short stacking energy: -51.916 Base-Backbone interact. energy: -0.162 local terms energy: -77.723730 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -9.482 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -117.228959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.228959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.228959 (E_RNA) where: Base-Base interactions energy: -58.186 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.073 local terms energy: -58.970393 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -112.819854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.819854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.819854 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -41.347 Base-Backbone interact. energy: -0.067 local terms energy: -62.608851 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -100.231837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.231837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231837 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.350 local terms energy: -63.194657 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -1.887 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: 4 Temperature: 1.300000 Total energy: -123.371307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.371307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.371307 (E_RNA) where: Base-Base interactions energy: -64.496 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.151 local terms energy: -58.724550 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -95.801087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.801087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.801087 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -31.860 Base-Backbone interact. energy: 0.660 local terms energy: -61.789581 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -201.539589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.539589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.539589 (E_RNA) where: Base-Base interactions energy: -129.833 where: short stacking energy: -61.345 Base-Backbone interact. energy: 0.423 local terms energy: -72.129986 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -236.994418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994418 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.156 local terms energy: -88.851715 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -18.610 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.772794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.772794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.772794 (E_RNA) where: Base-Base interactions energy: -108.026 where: short stacking energy: -60.210 Base-Backbone interact. energy: 0.691 local terms energy: -81.437862 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -11.467 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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -145.408199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.408199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.408199 (E_RNA) where: Base-Base interactions energy: -64.314 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.078 local terms energy: -81.015936 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -166.321597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.321597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.321597 (E_RNA) where: Base-Base interactions energy: -97.495 where: short stacking energy: -61.727 Base-Backbone interact. energy: -0.012 local terms energy: -68.814593 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -15.436 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -128.826301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.826301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.826301 (E_RNA) where: Base-Base interactions energy: -47.687 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.378 local terms energy: -80.761450 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -11.790 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -141.657090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.657090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.657090 (E_RNA) where: Base-Base interactions energy: -78.571 where: short stacking energy: -44.582 Base-Backbone interact. energy: -0.430 local terms energy: -62.655713 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -13.854 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -106.618348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618348 (E_RNA) where: Base-Base interactions energy: -46.885 where: short stacking energy: -31.496 Base-Backbone interact. energy: 0.307 local terms energy: -60.040496 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.607 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -164.718864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.718864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.718864 (E_RNA) where: Base-Base interactions energy: -101.964 where: short stacking energy: -45.692 Base-Backbone interact. energy: 0.498 local terms energy: -63.253401 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -8.771 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: 5 Temperature: 1.350000 Total energy: -85.426333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.426333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.426333 (E_RNA) where: Base-Base interactions energy: -26.892 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.181 local terms energy: -58.352594 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: 0.360 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -258.669157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669157 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.178 local terms energy: -90.671677 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -210.980174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.980174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.980174 (E_RNA) where: Base-Base interactions energy: -124.075 where: short stacking energy: -79.138 Base-Backbone interact. energy: -0.129 local terms energy: -86.776835 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -187.648876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.648876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.648876 (E_RNA) where: Base-Base interactions energy: -112.910 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.113 local terms energy: -74.625465 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -141.041631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.041631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.041631 (E_RNA) where: Base-Base interactions energy: -72.311 where: short stacking energy: -45.135 Base-Backbone interact. energy: -0.386 local terms energy: -68.344781 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 0.277 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -165.357237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.357237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.357237 (E_RNA) where: Base-Base interactions energy: -80.049 where: short stacking energy: -57.203 Base-Backbone interact. energy: 0.107 local terms energy: -85.415000 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -17.013 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -133.726652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.726652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.726652 (E_RNA) where: Base-Base interactions energy: -60.360 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.331 local terms energy: -73.035884 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -10.359 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: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -132.239916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.239916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.239916 (E_RNA) where: Base-Base interactions energy: -71.214 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.877 local terms energy: -60.149651 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -106.403533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.403533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.403533 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.101 local terms energy: -68.567673 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -211.368939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.368939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.368939 (E_RNA) where: Base-Base interactions energy: -134.230 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.316 local terms energy: -76.823108 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -91.540827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.540827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.540827 (E_RNA) where: Base-Base interactions energy: -24.564 where: short stacking energy: -24.564 Base-Backbone interact. energy: 0.545 local terms energy: -67.522052 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -5.260 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -255.922541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.922541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.922541 (E_RNA) where: Base-Base interactions energy: -163.411 where: short stacking energy: -73.896 Base-Backbone interact. energy: -0.055 local terms energy: -92.457022 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -181.037741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.037741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.037741 (E_RNA) where: Base-Base interactions energy: -99.547 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.066 local terms energy: -81.425182 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -12.770 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -191.189138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.189138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.189138 (E_RNA) where: Base-Base interactions energy: -104.170 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.104 local terms energy: -86.915016 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -159.774045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.774045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.774045 (E_RNA) where: Base-Base interactions energy: -80.941 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.372 local terms energy: -78.460658 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -9.947 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -193.936675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.936675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.936675 (E_RNA) where: Base-Base interactions energy: -124.631 where: short stacking energy: -53.701 Base-Backbone interact. energy: -1.122 local terms energy: -68.183325 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -122.681071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.681071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.681071 (E_RNA) where: Base-Base interactions energy: -49.838 where: short stacking energy: -46.082 Base-Backbone interact. energy: -0.996 local terms energy: -71.847424 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -10.034 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -112.180971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.180971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.180971 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -42.107 Base-Backbone interact. energy: -0.165 local terms energy: -69.908430 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -271.818019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.818019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.818019 (E_RNA) where: Base-Base interactions energy: -188.323 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.038 local terms energy: -83.456917 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -94.795411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.795411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.795411 (E_RNA) where: Base-Base interactions energy: -36.316 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.232 local terms energy: -58.246811 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -13.321 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.503742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.503742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.503742 (E_RNA) where: Base-Base interactions energy: -29.824 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.061 local terms energy: -58.618489 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -259.580037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.580037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.580037 (E_RNA) where: Base-Base interactions energy: -167.126 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.944 local terms energy: -91.509656 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -21.609 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -188.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.812272 (E_RNA) where: Base-Base interactions energy: -102.824 where: short stacking energy: -56.557 Base-Backbone interact. energy: -1.613 local terms energy: -84.375487 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -13.350 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: 8 Temperature: 1.000000 Total energy: -185.889609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.889609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.889609 (E_RNA) where: Base-Base interactions energy: -104.727 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.132 local terms energy: -81.030474 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -16.343 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: 8 Temperature: 1.050000 Total energy: -146.313751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.313751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.313751 (E_RNA) where: Base-Base interactions energy: -80.802 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.659 local terms energy: -64.852556 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -185.081462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.081462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.081462 (E_RNA) where: Base-Base interactions energy: -97.240 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.948 local terms energy: -86.893444 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -120.801659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.801659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.801659 (E_RNA) where: Base-Base interactions energy: -50.351 where: short stacking energy: -50.178 Base-Backbone interact. energy: 0.330 local terms energy: -70.780642 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -10.212 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: 8 Temperature: 1.200000 Total energy: -290.656445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.656445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.656445 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.137 local terms energy: -88.973792 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -128.501704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.501704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.501704 (E_RNA) where: Base-Base interactions energy: -59.780 where: short stacking energy: -40.264 Base-Backbone interact. energy: 0.038 local terms energy: -68.760566 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -100.032762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.032762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.032762 (E_RNA) where: Base-Base interactions energy: -53.555 where: short stacking energy: -29.664 Base-Backbone interact. energy: -0.501 local terms energy: -45.975987 where: bonds (distance) C4'-P energy: -8.018 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 4.063 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.107651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.107651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.107651 (E_RNA) where: Base-Base interactions energy: -62.489 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.100 local terms energy: -54.518926 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: 4.247 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -256.646006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.646006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.646006 (E_RNA) where: Base-Base interactions energy: -167.968 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.147 local terms energy: -88.530544 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -207.574324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.574324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574324 (E_RNA) where: Base-Base interactions energy: -118.682 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.039 local terms energy: -88.853168 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -23.091 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -200.736998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.736998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.736998 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -79.942 Base-Backbone interact. energy: -0.097 local terms energy: -85.674202 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -199.687421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.687421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.687421 (E_RNA) where: Base-Base interactions energy: -120.911 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.714 local terms energy: -78.062505 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -139.339587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.339587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.339587 (E_RNA) where: Base-Base interactions energy: -70.647 where: short stacking energy: -37.989 Base-Backbone interact. energy: 2.730 local terms energy: -71.423094 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -300.388514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.388514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.388514 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.011 local terms energy: -90.352056 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -111.432605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.432605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.432605 (E_RNA) where: Base-Base interactions energy: -44.458 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.177 local terms energy: -66.797867 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -107.144824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.144824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144824 (E_RNA) where: Base-Base interactions energy: -45.980 where: short stacking energy: -39.329 Base-Backbone interact. energy: -0.262 local terms energy: -60.902945 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -90.646087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.646087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.646087 (E_RNA) where: Base-Base interactions energy: -23.698 where: short stacking energy: -19.258 Base-Backbone interact. energy: -0.315 local terms energy: -66.632780 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -11.475 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -191.403515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.403515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.403515 (E_RNA) where: Base-Base interactions energy: -118.926 where: short stacking energy: -49.407 Base-Backbone interact. energy: -0.210 local terms energy: -72.267975 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -256.735975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.735975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.735975 (E_RNA) where: Base-Base interactions energy: -163.794 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.077 local terms energy: -92.865552 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -192.625797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.625797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.625797 (E_RNA) where: Base-Base interactions energy: -106.181 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.137 local terms energy: -86.307709 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -197.213661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.213661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.213661 (E_RNA) where: Base-Base interactions energy: -120.582 where: short stacking energy: -59.573 Base-Backbone interact. energy: -0.045 local terms energy: -76.586727 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -12.075 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -159.964656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.964656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.964656 (E_RNA) where: Base-Base interactions energy: -88.116 where: short stacking energy: -58.584 Base-Backbone interact. energy: -0.788 local terms energy: -71.059855 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -308.824176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.824176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.824176 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -84.845 Base-Backbone interact. energy: -0.604 local terms energy: -85.808955 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -147.193186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.193186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.193186 (E_RNA) where: Base-Base interactions energy: -77.930 where: short stacking energy: -52.971 Base-Backbone interact. energy: -0.272 local terms energy: -68.991002 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -145.211150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.211150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.211150 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -61.596 Base-Backbone interact. energy: -1.147 local terms energy: -72.136181 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -110.926476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.926476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.926476 (E_RNA) where: Base-Base interactions energy: -47.448 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.126 local terms energy: -63.352656 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -243.469690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.469690 (E_RNA) where: Base-Base interactions energy: -173.191 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.700 local terms energy: -69.578954 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -12.962 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -96.241384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.241384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.241384 (E_RNA) where: Base-Base interactions energy: -32.558 where: short stacking energy: -23.627 Base-Backbone interact. energy: -0.077 local terms energy: -63.605631 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -257.281025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.281025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.281025 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -67.171 Base-Backbone interact. energy: -0.587 local terms energy: -96.262418 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -201.883958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.883958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.883958 (E_RNA) where: Base-Base interactions energy: -117.488 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.351 local terms energy: -84.044950 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -18.587 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: 11 Temperature: 1.000000 Total energy: -221.859139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.859139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.859139 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.154 local terms energy: -81.236123 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -314.136776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136776 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -87.710 Base-Backbone interact. energy: 0.042 local terms energy: -85.456363 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -165.961894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.961894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.961894 (E_RNA) where: Base-Base interactions energy: -84.013 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.583 local terms energy: -81.365113 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -12.384 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -164.352025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.352025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.352025 (E_RNA) where: Base-Base interactions energy: -89.304 where: short stacking energy: -49.302 Base-Backbone interact. energy: -0.018 local terms energy: -75.030937 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -10.603 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -136.613213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.613213 (E_RNA) where: Base-Base interactions energy: -66.911 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.948 local terms energy: -68.753597 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -0.644 tors. eta vs tors. theta energy: -17.874 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -235.947724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.947724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.947724 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -73.214 Base-Backbone interact. energy: -0.150 local terms energy: -78.530344 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -13.935 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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -102.153506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.153506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.153506 (E_RNA) where: Base-Base interactions energy: -39.393 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.102 local terms energy: -62.658422 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -94.124061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.124061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.124061 (E_RNA) where: Base-Base interactions energy: -34.640 where: short stacking energy: -27.841 Base-Backbone interact. energy: -0.001 local terms energy: -59.482281 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -258.093048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.093048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093048 (E_RNA) where: Base-Base interactions energy: -168.464 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.129 local terms energy: -89.499629 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -22.521 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -203.475822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.475822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475822 (E_RNA) where: Base-Base interactions energy: -118.064 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.152 local terms energy: -85.259423 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -324.716142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.716142 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.003 local terms energy: -100.619690 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -203.229217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.229217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.229217 (E_RNA) where: Base-Base interactions energy: -116.774 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.004 local terms energy: -86.451536 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -16.105 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -166.336494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.336494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.336494 (E_RNA) where: Base-Base interactions energy: -95.447 where: short stacking energy: -57.826 Base-Backbone interact. energy: -0.084 local terms energy: -70.805982 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -9.655 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: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -133.637959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.637959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.637959 (E_RNA) where: Base-Base interactions energy: -63.329 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.201 local terms energy: -70.107320 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -249.790507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.790507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.790507 (E_RNA) where: Base-Base interactions energy: -173.193 where: short stacking energy: -74.021 Base-Backbone interact. energy: 0.370 local terms energy: -76.967617 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -127.436161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.436161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.436161 (E_RNA) where: Base-Base interactions energy: -66.716 where: short stacking energy: -26.777 Base-Backbone interact. energy: -0.541 local terms energy: -60.179505 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -107.899611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.899611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.899611 (E_RNA) where: Base-Base interactions energy: -47.745 where: short stacking energy: -27.301 Base-Backbone interact. energy: 0.512 local terms energy: -60.666753 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -89.675385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.675385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.675385 (E_RNA) where: Base-Base interactions energy: -24.656 where: short stacking energy: -25.277 Base-Backbone interact. energy: -0.557 local terms energy: -64.462079 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -267.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.391960 (E_RNA) where: Base-Base interactions energy: -170.948 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.340 local terms energy: -96.103791 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -325.774068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.774068 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.006 local terms energy: -94.161907 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -29.725 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -192.600820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.600820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.600820 (E_RNA) where: Base-Base interactions energy: -105.682 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.148 local terms energy: -86.770851 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -180.977675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.977675 (E_RNA) where: Base-Base interactions energy: -112.311 where: short stacking energy: -52.842 Base-Backbone interact. energy: 1.040 local terms energy: -69.707296 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -9.958 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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -168.541746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.541746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.541746 (E_RNA) where: Base-Base interactions energy: -99.583 where: short stacking energy: -57.249 Base-Backbone interact. energy: -0.154 local terms energy: -68.804798 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -256.829747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.829747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.829747 (E_RNA) where: Base-Base interactions energy: -178.912 where: short stacking energy: -77.708 Base-Backbone interact. energy: -0.083 local terms energy: -77.834725 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -18.073 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -103.396653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.396653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.396653 (E_RNA) where: Base-Base interactions energy: -39.328 where: short stacking energy: -36.431 Base-Backbone interact. energy: -0.656 local terms energy: -63.412868 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -3.975 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -100.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.182237 (E_RNA) where: Base-Base interactions energy: -40.009 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.177 local terms energy: -59.996535 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.915 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -109.358917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.358917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.358917 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -29.968 Base-Backbone interact. energy: -0.083 local terms energy: -66.741249 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -3.200 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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -98.122723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.122723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.122723 (E_RNA) where: Base-Base interactions energy: -39.939 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.971 local terms energy: -57.212297 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -3.127 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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -329.299073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.299073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.299073 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -94.749 Base-Backbone interact. energy: -0.056 local terms energy: -98.345242 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -274.847532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.847532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.847532 (E_RNA) where: Base-Base interactions energy: -178.295 where: short stacking energy: -75.523 Base-Backbone interact. energy: -0.362 local terms energy: -96.191242 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -210.234417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.234417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.234417 (E_RNA) where: Base-Base interactions energy: -121.287 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.089 local terms energy: -88.858735 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -190.143148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.143148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.143148 (E_RNA) where: Base-Base interactions energy: -109.319 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.040 local terms energy: -80.784146 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -17.041 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -252.177986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.177986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.177986 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -74.520 Base-Backbone interact. energy: -0.152 local terms energy: -81.866168 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -153.016277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.016277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.016277 (E_RNA) where: Base-Base interactions energy: -78.938 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.294 local terms energy: -73.784330 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -11.413 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -114.672907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.672907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.672907 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -43.680 Base-Backbone interact. energy: -0.184 local terms energy: -69.670103 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -118.910742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.910742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.910742 (E_RNA) where: Base-Base interactions energy: -54.335 where: short stacking energy: -42.909 Base-Backbone interact. energy: -0.017 local terms energy: -64.558366 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -122.376069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.376069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.376069 (E_RNA) where: Base-Base interactions energy: -57.906 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.339 local terms energy: -64.131128 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -100.686034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.686034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.686034 (E_RNA) where: Base-Base interactions energy: -41.306 where: short stacking energy: -37.419 Base-Backbone interact. energy: 1.645 local terms energy: -61.024892 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -9.277 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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -336.943788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.943788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.943788 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.009 local terms energy: -95.030972 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -270.699343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.699343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.699343 (E_RNA) where: Base-Base interactions energy: -188.944 where: short stacking energy: -73.982 Base-Backbone interact. energy: 0.963 local terms energy: -82.718511 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -243.928664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.928664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.928664 (E_RNA) where: Base-Base interactions energy: -152.328 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.406 local terms energy: -91.194747 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.620 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -304.378245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.378245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.378245 (E_RNA) where: Base-Base interactions energy: -204.798 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.156 local terms energy: -99.424581 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -171.229791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.229791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.229791 (E_RNA) where: Base-Base interactions energy: -105.516 where: short stacking energy: -60.831 Base-Backbone interact. energy: -0.423 local terms energy: -65.289977 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -144.176086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.176086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.176086 (E_RNA) where: Base-Base interactions energy: -73.506 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.466 local terms energy: -70.203827 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -121.077264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.077264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.077264 (E_RNA) where: Base-Base interactions energy: -52.192 where: short stacking energy: -48.541 Base-Backbone interact. energy: 0.166 local terms energy: -69.051504 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -13.135 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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -101.084165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.084165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.084165 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -33.892 Base-Backbone interact. energy: -0.488 local terms energy: -66.704762 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -6.026 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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -89.527292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.527292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.527292 (E_RNA) where: Base-Base interactions energy: -37.790 where: short stacking energy: -37.056 Base-Backbone interact. energy: 0.125 local terms energy: -51.862034 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -107.658050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.658050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.658050 (E_RNA) where: Base-Base interactions energy: -38.233 where: short stacking energy: -38.233 Base-Backbone interact. energy: 0.132 local terms energy: -69.557105 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -329.210521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.210521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.210521 (E_RNA) where: Base-Base interactions energy: -230.988 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.003 local terms energy: -98.219208 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -266.629186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.629186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.629186 (E_RNA) where: Base-Base interactions energy: -186.688 where: short stacking energy: -69.607 Base-Backbone interact. energy: -0.129 local terms energy: -79.811609 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -305.098938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.098938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.098938 (E_RNA) where: Base-Base interactions energy: -212.278 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.107 local terms energy: -92.713947 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -16.935 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -246.023912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.023912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.023912 (E_RNA) where: Base-Base interactions energy: -153.705 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.010 local terms energy: -92.309091 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -181.788994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.788994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.788994 (E_RNA) where: Base-Base interactions energy: -99.170 where: short stacking energy: -56.980 Base-Backbone interact. energy: -1.494 local terms energy: -81.125903 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -162.911345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.911345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.911345 (E_RNA) where: Base-Base interactions energy: -91.535 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.139 local terms energy: -71.237107 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -119.556971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.556971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.556971 (E_RNA) where: Base-Base interactions energy: -42.924 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.291 local terms energy: -76.342428 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -113.436382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.436382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.436382 (E_RNA) where: Base-Base interactions energy: -50.847 where: short stacking energy: -44.517 Base-Backbone interact. energy: -0.571 local terms energy: -62.018919 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -98.537258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.537258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.537258 (E_RNA) where: Base-Base interactions energy: -42.207 where: short stacking energy: -29.718 Base-Backbone interact. energy: -0.177 local terms energy: -56.153192 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -0.877 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -104.759294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.759294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.759294 (E_RNA) where: Base-Base interactions energy: -49.776 where: short stacking energy: -37.093 Base-Backbone interact. energy: 0.538 local terms energy: -55.520753 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -329.318123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.318123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.318123 (E_RNA) where: Base-Base interactions energy: -234.525 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.237 local terms energy: -94.556800 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -23.151 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: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -309.439210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.439210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.439210 (E_RNA) where: Base-Base interactions energy: -214.781 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.163 local terms energy: -94.495505 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -24.512 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -260.872505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.872505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872505 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.313 local terms energy: -85.280921 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -243.290821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.290821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.290821 (E_RNA) where: Base-Base interactions energy: -153.080 where: short stacking energy: -76.172 Base-Backbone interact. energy: -0.535 local terms energy: -89.675804 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -19.766 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -199.976760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.976760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.976760 (E_RNA) where: Base-Base interactions energy: -118.312 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.081 local terms energy: -81.583320 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -164.552270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.552270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.552270 (E_RNA) where: Base-Base interactions energy: -93.493 where: short stacking energy: -51.231 Base-Backbone interact. energy: 2.067 local terms energy: -73.126728 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.220 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -129.435272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.435272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.435272 (E_RNA) where: Base-Base interactions energy: -69.022 where: short stacking energy: -45.271 Base-Backbone interact. energy: -0.010 local terms energy: -60.403294 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -4.198 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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -128.592412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.592412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.592412 (E_RNA) where: Base-Base interactions energy: -66.288 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.160 local terms energy: -62.144286 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -8.749 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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -103.946829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.946829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.946829 (E_RNA) where: Base-Base interactions energy: -51.949 where: short stacking energy: -13.037 Base-Backbone interact. energy: -1.621 local terms energy: -50.376281 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -88.497641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.497641 (E_RNA) where: Base-Base interactions energy: -37.768 where: short stacking energy: -33.114 Base-Backbone interact. energy: -0.319 local terms energy: -50.410466 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: 4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -327.652312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.652312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.652312 (E_RNA) where: Base-Base interactions energy: -229.223 where: short stacking energy: -92.544 Base-Backbone interact. energy: -0.013 local terms energy: -98.416312 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -326.553062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.553062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.553062 (E_RNA) where: Base-Base interactions energy: -229.361 where: short stacking energy: -87.086 Base-Backbone interact. energy: -0.659 local terms energy: -96.533834 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -23.445 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -263.871084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.871084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.871084 (E_RNA) where: Base-Base interactions energy: -186.478 where: short stacking energy: -76.279 Base-Backbone interact. energy: -0.143 local terms energy: -77.250442 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -239.626081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.626081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.626081 (E_RNA) where: Base-Base interactions energy: -148.051 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.263 local terms energy: -91.312221 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -199.202818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.202818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.202818 (E_RNA) where: Base-Base interactions energy: -116.909 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.453 local terms energy: -81.840620 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -162.192287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.192287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.192287 (E_RNA) where: Base-Base interactions energy: -83.483 where: short stacking energy: -47.575 Base-Backbone interact. energy: -0.056 local terms energy: -78.653169 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -134.099260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.099260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.099260 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -42.438 Base-Backbone interact. energy: -0.327 local terms energy: -67.947358 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -10.767 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: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -168.272972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.272972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.272972 (E_RNA) where: Base-Base interactions energy: -100.141 where: short stacking energy: -56.671 Base-Backbone interact. energy: -0.414 local terms energy: -67.717992 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -12.320 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -102.931197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.931197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.931197 (E_RNA) where: Base-Base interactions energy: -40.231 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.010 local terms energy: -62.690321 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -8.978 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -91.632261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.632261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.632261 (E_RNA) where: Base-Base interactions energy: -33.653 where: short stacking energy: -29.805 Base-Backbone interact. energy: -0.017 local terms energy: -57.961847 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -330.040589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.040589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.040589 (E_RNA) where: Base-Base interactions energy: -228.791 where: short stacking energy: -99.237 Base-Backbone interact. energy: 0.022 local terms energy: -101.271484 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -26.584 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -327.959005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.959005 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -90.162 Base-Backbone interact. energy: -0.294 local terms energy: -101.764948 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -263.529809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.529809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.529809 (E_RNA) where: Base-Base interactions energy: -179.332 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.327 local terms energy: -83.870674 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.321 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -237.880120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.880120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.880120 (E_RNA) where: Base-Base interactions energy: -153.278 where: short stacking energy: -79.579 Base-Backbone interact. energy: -1.240 local terms energy: -83.361543 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -216.756966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.756966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.756966 (E_RNA) where: Base-Base interactions energy: -148.725 where: short stacking energy: -60.942 Base-Backbone interact. energy: -0.174 local terms energy: -67.857575 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -155.135221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.135221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.135221 (E_RNA) where: Base-Base interactions energy: -78.931 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.041 local terms energy: -76.162481 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -120.603132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.603132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.603132 (E_RNA) where: Base-Base interactions energy: -45.807 where: short stacking energy: -41.208 Base-Backbone interact. energy: 1.350 local terms energy: -76.145704 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -203.138959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.138959 (E_RNA) where: Base-Base interactions energy: -133.175 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.235 local terms energy: -69.729516 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -94.453990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.453990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.453990 (E_RNA) where: Base-Base interactions energy: -33.054 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.121 local terms energy: -61.279200 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -88.400640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.400640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.400640 (E_RNA) where: Base-Base interactions energy: -33.706 where: short stacking energy: -28.902 Base-Backbone interact. energy: -0.314 local terms energy: -54.381400 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -332.684955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.684955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.684955 (E_RNA) where: Base-Base interactions energy: -229.432 where: short stacking energy: -81.363 Base-Backbone interact. energy: -0.470 local terms energy: -102.783458 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.637 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: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -328.621725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.621725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.621725 (E_RNA) where: Base-Base interactions energy: -234.556 where: short stacking energy: -96.289 Base-Backbone interact. energy: -1.137 local terms energy: -92.928112 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -257.716908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.716908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.716908 (E_RNA) where: Base-Base interactions energy: -169.489 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.053 local terms energy: -88.174373 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -10.104 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -235.226455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226455 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -73.197 Base-Backbone interact. energy: -0.125 local terms energy: -87.776136 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -198.821105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.821105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.821105 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.444 local terms energy: -75.728448 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -152.535785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.535785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.535785 (E_RNA) where: Base-Base interactions energy: -82.485 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.114 local terms energy: -69.936759 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -201.794190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.794190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.794190 (E_RNA) where: Base-Base interactions energy: -131.127 where: short stacking energy: -59.990 Base-Backbone interact. energy: 1.439 local terms energy: -72.106980 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -15.520 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -97.725623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.725623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.725623 (E_RNA) where: Base-Base interactions energy: -35.262 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.189 local terms energy: -62.274301 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -98.878242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.878242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.878242 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -35.094 Base-Backbone interact. energy: -0.366 local terms energy: -53.824268 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -114.520194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.520194 (E_RNA) where: Base-Base interactions energy: -57.916 where: short stacking energy: -32.590 Base-Backbone interact. energy: 1.502 local terms energy: -58.105597 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -341.419861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.419861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.419861 (E_RNA) where: Base-Base interactions energy: -240.519 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.501 local terms energy: -100.399838 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -325.744532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.744532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.744532 (E_RNA) where: Base-Base interactions energy: -223.445 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.001 local terms energy: -102.298380 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -261.179312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.179312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.179312 (E_RNA) where: Base-Base interactions energy: -176.115 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.365 local terms energy: -84.699814 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -210.998616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.998616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.998616 (E_RNA) where: Base-Base interactions energy: -128.444 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.414 local terms energy: -82.141331 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -232.494634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.494634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.494634 (E_RNA) where: Base-Base interactions energy: -148.223 where: short stacking energy: -75.779 Base-Backbone interact. energy: -0.675 local terms energy: -83.596011 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -225.761471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.761471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.761471 (E_RNA) where: Base-Base interactions energy: -157.637 where: short stacking energy: -76.258 Base-Backbone interact. energy: 1.466 local terms energy: -69.590681 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -145.336865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.336865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.336865 (E_RNA) where: Base-Base interactions energy: -74.394 where: short stacking energy: -38.963 Base-Backbone interact. energy: 0.742 local terms energy: -71.685150 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -104.434933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.434933 (E_RNA) where: Base-Base interactions energy: -39.107 where: short stacking energy: -39.107 Base-Backbone interact. energy: -0.071 local terms energy: -65.257495 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -4.200 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -101.383351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.383351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.383351 (E_RNA) where: Base-Base interactions energy: -53.867 where: short stacking energy: -17.219 Base-Backbone interact. energy: -0.293 local terms energy: -47.224184 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: 4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -99.528809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.528809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.528809 (E_RNA) where: Base-Base interactions energy: -40.398 where: short stacking energy: -27.534 Base-Backbone interact. energy: -0.148 local terms energy: -58.982857 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -328.168853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.168853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.168853 (E_RNA) where: Base-Base interactions energy: -225.063 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.027 local terms energy: -103.078570 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -330.030315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.030315 (E_RNA) where: Base-Base interactions energy: -226.340 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.760 local terms energy: -102.930347 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -269.552081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.552081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.552081 (E_RNA) where: Base-Base interactions energy: -180.979 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.737 local terms energy: -87.835967 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -18.311 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -200.805673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.805673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.805673 (E_RNA) where: Base-Base interactions energy: -124.023 where: short stacking energy: -65.844 Base-Backbone interact. energy: -0.028 local terms energy: -76.754809 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -14.620 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -236.706363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.706363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.706363 (E_RNA) where: Base-Base interactions energy: -154.629 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.066 local terms energy: -82.011096 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -18.684 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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -194.208230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.208230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.208230 (E_RNA) where: Base-Base interactions energy: -122.327 where: short stacking energy: -65.477 Base-Backbone interact. energy: 0.345 local terms energy: -72.226391 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -107.912626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.912626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.912626 (E_RNA) where: Base-Base interactions energy: -47.122 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.232 local terms energy: -60.558307 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -12.023 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -106.702546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.702546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.702546 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.387 local terms energy: -60.570938 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.585 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -100.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.528482 (E_RNA) where: Base-Base interactions energy: -36.508 where: short stacking energy: -36.508 Base-Backbone interact. energy: -0.310 local terms energy: -63.710298 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -83.758624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.758624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.758624 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -24.047 Base-Backbone interact. energy: 0.066 local terms energy: -49.580365 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -2.382 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -332.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.386112 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -101.102 Base-Backbone interact. energy: -0.006 local terms energy: -100.450486 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -30.849 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -335.610122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.610122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.610122 (E_RNA) where: Base-Base interactions energy: -237.437 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.028 local terms energy: -98.144861 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -265.673770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.673770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.673770 (E_RNA) where: Base-Base interactions energy: -175.855 where: short stacking energy: -62.786 Base-Backbone interact. energy: 1.652 local terms energy: -91.470258 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -12.947 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -251.381659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.381659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.381659 (E_RNA) where: Base-Base interactions energy: -176.024 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.270 local terms energy: -75.088229 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -9.736 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -182.792068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.792068 (E_RNA) where: Base-Base interactions energy: -101.959 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.125 local terms energy: -80.708724 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -14.914 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -181.609680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.609680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.609680 (E_RNA) where: Base-Base interactions energy: -107.570 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.165 local terms energy: -73.875088 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -114.441706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.441706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.441706 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -45.670 Base-Backbone interact. energy: -1.775 local terms energy: -64.847317 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -98.822433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.822433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.822433 (E_RNA) where: Base-Base interactions energy: -36.150 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.185 local terms energy: -62.486960 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -5.670 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: 23 Temperature: 1.300000 Total energy: -107.867791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.867791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.867791 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -29.537 Base-Backbone interact. energy: 1.876 local terms energy: -64.740843 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -0.859 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -89.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.012479 (E_RNA) where: Base-Base interactions energy: -49.581 where: short stacking energy: -22.217 Base-Backbone interact. energy: 1.171 local terms energy: -40.602544 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -3.266 flat angles P-C4'-P energy: -4.185 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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -339.400371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.400371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.400371 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.001 local terms energy: -101.857928 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -323.655850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.655850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.655850 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.018 local terms energy: -99.664616 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -308.182909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.182909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.182909 (E_RNA) where: Base-Base interactions energy: -213.316 where: short stacking energy: -85.718 Base-Backbone interact. energy: -0.168 local terms energy: -94.698300 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -12.087 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: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -246.235901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.235901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.235901 (E_RNA) where: Base-Base interactions energy: -165.409 where: short stacking energy: -58.306 Base-Backbone interact. energy: -1.196 local terms energy: -79.631087 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -176.643166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.643166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.643166 (E_RNA) where: Base-Base interactions energy: -110.037 where: short stacking energy: -54.542 Base-Backbone interact. energy: -0.114 local terms energy: -66.491191 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -8.824 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -167.365944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.365944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.365944 (E_RNA) where: Base-Base interactions energy: -92.296 where: short stacking energy: -51.811 Base-Backbone interact. energy: -0.198 local terms energy: -74.872102 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -113.825900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.825900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.825900 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -38.459 Base-Backbone interact. energy: -0.171 local terms energy: -63.587158 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -108.546434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.546434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.546434 (E_RNA) where: Base-Base interactions energy: -52.409 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.178 local terms energy: -55.959331 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -3.780 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -116.226883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.226883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.226883 (E_RNA) where: Base-Base interactions energy: -51.243 where: short stacking energy: -29.731 Base-Backbone interact. energy: -0.086 local terms energy: -64.897593 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -112.734864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.734864 (E_RNA) where: Base-Base interactions energy: -59.793 where: short stacking energy: -42.303 Base-Backbone interact. energy: -0.144 local terms energy: -52.798154 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -330.609992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.609992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.609992 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.217 local terms energy: -101.058687 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -318.434408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.434408 (E_RNA) where: Base-Base interactions energy: -219.068 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.090 local terms energy: -99.275797 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -26.167 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -313.722140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.722140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.722140 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.198 local terms energy: -97.210978 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -23.004 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -234.424063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.424063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.424063 (E_RNA) where: Base-Base interactions energy: -152.169 where: short stacking energy: -63.736 Base-Backbone interact. energy: 0.078 local terms energy: -82.332963 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -188.548790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.548790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.548790 (E_RNA) where: Base-Base interactions energy: -112.365 where: short stacking energy: -63.503 Base-Backbone interact. energy: 0.284 local terms energy: -76.467517 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -15.161 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -149.682218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.682218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.682218 (E_RNA) where: Base-Base interactions energy: -79.182 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.185 local terms energy: -70.315274 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -107.852899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.852899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.852899 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.478 local terms energy: -62.577928 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -3.933 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -111.748367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.748367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.748367 (E_RNA) where: Base-Base interactions energy: -40.912 where: short stacking energy: -41.212 Base-Backbone interact. energy: 0.033 local terms energy: -70.869131 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -6.815 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -107.441877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.441877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.441877 (E_RNA) where: Base-Base interactions energy: -55.420 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.216 local terms energy: -51.805575 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: 4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -104.420396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.420396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.420396 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -27.040 Base-Backbone interact. energy: 0.100 local terms energy: -61.253384 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -325.394340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.394340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.394340 (E_RNA) where: Base-Base interactions energy: -225.711 where: short stacking energy: -97.786 Base-Backbone interact. energy: -0.080 local terms energy: -99.603996 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -327.025379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.025379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.025379 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.078 local terms energy: -88.971697 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -26.200 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -318.309269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.309269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.309269 (E_RNA) where: Base-Base interactions energy: -224.589 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.203 local terms energy: -93.517901 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -247.642529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.642529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.642529 (E_RNA) where: Base-Base interactions energy: -163.966 where: short stacking energy: -70.532 Base-Backbone interact. energy: 0.280 local terms energy: -83.956745 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -189.919676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.919676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.919676 (E_RNA) where: Base-Base interactions energy: -119.576 where: short stacking energy: -58.365 Base-Backbone interact. energy: -0.514 local terms energy: -69.829995 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -173.062747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.062747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.062747 (E_RNA) where: Base-Base interactions energy: -107.436 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.697 local terms energy: -64.930145 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -112.704332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.704332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.704332 (E_RNA) where: Base-Base interactions energy: -50.693 where: short stacking energy: -35.809 Base-Backbone interact. energy: -0.212 local terms energy: -61.798875 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -1.162 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -110.172802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.172802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.172802 (E_RNA) where: Base-Base interactions energy: -47.269 where: short stacking energy: -41.707 Base-Backbone interact. energy: -0.476 local terms energy: -62.427461 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -96.026752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.026752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.026752 (E_RNA) where: Base-Base interactions energy: -27.502 where: short stacking energy: -27.366 Base-Backbone interact. energy: 2.221 local terms energy: -70.745555 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -92.562044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.562044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.562044 (E_RNA) where: Base-Base interactions energy: -41.418 where: short stacking energy: -28.932 Base-Backbone interact. energy: 1.115 local terms energy: -52.259308 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -1.704 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -335.350590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.350590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.350590 (E_RNA) where: Base-Base interactions energy: -238.212 where: short stacking energy: -99.274 Base-Backbone interact. energy: -0.022 local terms energy: -97.116507 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -25.418 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: 27 Temperature: 0.950000 Total energy: -322.338526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.338526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.338526 (E_RNA) where: Base-Base interactions energy: -227.760 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.462 local terms energy: -94.116858 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -317.010608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.010608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.010608 (E_RNA) where: Base-Base interactions energy: -218.072 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.057 local terms energy: -98.881910 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -238.826394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.826394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.826394 (E_RNA) where: Base-Base interactions energy: -159.172 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.093 local terms energy: -79.561988 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -218.248102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.248102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.248102 (E_RNA) where: Base-Base interactions energy: -131.142 where: short stacking energy: -54.110 Base-Backbone interact. energy: -0.567 local terms energy: -86.539199 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -188.346120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.346120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.346120 (E_RNA) where: Base-Base interactions energy: -112.461 where: short stacking energy: -56.336 Base-Backbone interact. energy: 0.586 local terms energy: -76.471993 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -99.972455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.972455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.972455 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -26.312 Base-Backbone interact. energy: -0.160 local terms energy: -48.496809 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -99.963499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.963499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.963499 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -32.787 Base-Backbone interact. energy: 0.644 local terms energy: -52.311467 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -148.193344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.193344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.193344 (E_RNA) where: Base-Base interactions energy: -88.512 where: short stacking energy: -43.640 Base-Backbone interact. energy: 0.210 local terms energy: -59.892078 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -92.250799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.250799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.250799 (E_RNA) where: Base-Base interactions energy: -26.801 where: short stacking energy: -26.801 Base-Backbone interact. energy: -0.134 local terms energy: -65.315715 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -0.339 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: 28 Temperature: 0.900000 Total energy: -326.747323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.747323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.747323 (E_RNA) where: Base-Base interactions energy: -231.095 where: short stacking energy: -83.608 Base-Backbone interact. energy: -1.417 local terms energy: -94.235976 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -332.029422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.029422 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -101.898 Base-Backbone interact. energy: -0.014 local terms energy: -102.858023 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -321.257973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.257973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.257973 (E_RNA) where: Base-Base interactions energy: -225.340 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.641 local terms energy: -95.276632 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -15.337 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -232.480810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.480810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.480810 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -67.626 Base-Backbone interact. energy: -0.378 local terms energy: -79.324495 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -219.094490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.094490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.094490 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -61.250 Base-Backbone interact. energy: -0.101 local terms energy: -80.862441 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -17.992 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -166.798324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.798324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.798324 (E_RNA) where: Base-Base interactions energy: -96.649 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.330 local terms energy: -69.818683 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -108.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.340608 (E_RNA) where: Base-Base interactions energy: -45.633 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.194 local terms energy: -62.513240 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -97.932371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.932371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.932371 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -31.147 Base-Backbone interact. energy: -1.351 local terms energy: -63.163241 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -145.620974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.620974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.620974 (E_RNA) where: Base-Base interactions energy: -80.124 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.272 local terms energy: -65.225097 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -92.668797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.668797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.668797 (E_RNA) where: Base-Base interactions energy: -32.621 where: short stacking energy: -32.559 Base-Backbone interact. energy: -0.956 local terms energy: -59.092151 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -327.815517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.815517 (E_RNA) where: Base-Base interactions energy: -235.461 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.146 local terms energy: -92.208507 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -329.963008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.963008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.963008 (E_RNA) where: Base-Base interactions energy: -227.952 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.089 local terms energy: -101.922724 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -324.255738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.255738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.255738 (E_RNA) where: Base-Base interactions energy: -221.419 where: short stacking energy: -96.464 Base-Backbone interact. energy: -0.034 local terms energy: -102.802324 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -242.317083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.317083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.317083 (E_RNA) where: Base-Base interactions energy: -156.696 where: short stacking energy: -72.551 Base-Backbone interact. energy: -1.303 local terms energy: -84.317958 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -24.304 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -203.873375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.873375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.873375 (E_RNA) where: Base-Base interactions energy: -120.788 where: short stacking energy: -69.240 Base-Backbone interact. energy: -0.324 local terms energy: -82.760997 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -169.235523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.235523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.235523 (E_RNA) where: Base-Base interactions energy: -98.007 where: short stacking energy: -53.247 Base-Backbone interact. energy: -0.139 local terms energy: -71.089069 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -126.473634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.473634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.473634 (E_RNA) where: Base-Base interactions energy: -57.430 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.153 local terms energy: -68.891191 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -9.327 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -162.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.707808 (E_RNA) where: Base-Base interactions energy: -85.853 where: short stacking energy: -48.137 Base-Backbone interact. energy: -0.057 local terms energy: -76.797691 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -112.553818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.553818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.553818 (E_RNA) where: Base-Base interactions energy: -46.358 where: short stacking energy: -44.202 Base-Backbone interact. energy: 0.454 local terms energy: -66.649722 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -3.507 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -97.154176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154176 (E_RNA) where: Base-Base interactions energy: -41.157 where: short stacking energy: -20.390 Base-Backbone interact. energy: -1.473 local terms energy: -54.524889 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -8.227 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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -335.160901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.160901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.160901 (E_RNA) where: Base-Base interactions energy: -230.522 where: short stacking energy: -95.625 Base-Backbone interact. energy: -0.979 local terms energy: -103.660201 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -328.769628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.769628 (E_RNA) where: Base-Base interactions energy: -231.315 where: short stacking energy: -89.899 Base-Backbone interact. energy: -0.050 local terms energy: -97.404603 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -324.870789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.870789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.870789 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.002 local terms energy: -100.988900 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -231.913149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.913149 (E_RNA) where: Base-Base interactions energy: -145.440 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.168 local terms energy: -86.305065 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -12.838 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -184.040924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.040924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.040924 (E_RNA) where: Base-Base interactions energy: -93.475 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.065 local terms energy: -90.501252 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -14.283 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -197.703358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.703358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.703358 (E_RNA) where: Base-Base interactions energy: -123.938 where: short stacking energy: -50.761 Base-Backbone interact. energy: -0.231 local terms energy: -73.533998 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -113.603636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.603636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.603636 (E_RNA) where: Base-Base interactions energy: -49.297 where: short stacking energy: -37.022 Base-Backbone interact. energy: -0.267 local terms energy: -64.039631 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -111.757572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.757572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.757572 (E_RNA) where: Base-Base interactions energy: -61.423 where: short stacking energy: -30.126 Base-Backbone interact. energy: -0.708 local terms energy: -49.626511 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -94.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.690490 (E_RNA) where: Base-Base interactions energy: -33.396 where: short stacking energy: -33.102 Base-Backbone interact. energy: -0.201 local terms energy: -61.093149 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -99.286047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.286047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.286047 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.358 local terms energy: -58.338046 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -331.102036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.102036 (E_RNA) where: Base-Base interactions energy: -231.766 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.134 local terms energy: -99.201648 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -27.707 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -324.783199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.783199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.783199 (E_RNA) where: Base-Base interactions energy: -232.801 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.215 local terms energy: -91.767425 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -28.113 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -315.179173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.179173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.179173 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.044 local terms energy: -94.874074 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -237.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.228443 (E_RNA) where: Base-Base interactions energy: -150.450 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.311 local terms energy: -86.467667 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -170.847312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.847312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.847312 (E_RNA) where: Base-Base interactions energy: -89.929 where: short stacking energy: -59.953 Base-Backbone interact. energy: 0.217 local terms energy: -81.135653 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -12.555 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -182.122156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.122156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.122156 (E_RNA) where: Base-Base interactions energy: -127.955 where: short stacking energy: -55.177 Base-Backbone interact. energy: -0.559 local terms energy: -53.608544 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -8.431 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -114.090918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.090918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.090918 (E_RNA) where: Base-Base interactions energy: -39.649 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.339 local terms energy: -74.102605 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -101.423066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.423066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.423066 (E_RNA) where: Base-Base interactions energy: -35.326 where: short stacking energy: -35.246 Base-Backbone interact. energy: -0.120 local terms energy: -65.976361 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -11.531 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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -104.289963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.289963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.289963 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.122 local terms energy: -66.082108 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -91.514662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.514662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.514662 (E_RNA) where: Base-Base interactions energy: -31.252 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.627 local terms energy: -59.635531 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -332.681903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.681903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.681903 (E_RNA) where: Base-Base interactions energy: -226.024 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.069 local terms energy: -106.589607 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -332.179863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.179863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.179863 (E_RNA) where: Base-Base interactions energy: -233.892 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.400 local terms energy: -97.888517 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -306.031724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.031724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.031724 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -79.941 Base-Backbone interact. energy: 0.096 local terms energy: -90.031777 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -229.276480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.276480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.276480 (E_RNA) where: Base-Base interactions energy: -143.958 where: short stacking energy: -65.323 Base-Backbone interact. energy: 0.740 local terms energy: -86.057916 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -14.314 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -124.723221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.723221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.723221 (E_RNA) where: Base-Base interactions energy: -53.113 where: short stacking energy: -33.997 Base-Backbone interact. energy: -0.112 local terms energy: -71.497987 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -2.093 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -160.986469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.986469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.986469 (E_RNA) where: Base-Base interactions energy: -86.460 where: short stacking energy: -44.983 Base-Backbone interact. energy: -1.638 local terms energy: -72.888796 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -7.318 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: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -112.070805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.070805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.070805 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -38.358 Base-Backbone interact. energy: 0.758 local terms energy: -71.229255 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -101.277507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.277507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.277507 (E_RNA) where: Base-Base interactions energy: -37.187 where: short stacking energy: -32.512 Base-Backbone interact. energy: 0.160 local terms energy: -64.249876 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -6.775 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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -93.687575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.687575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.687575 (E_RNA) where: Base-Base interactions energy: -47.496 where: short stacking energy: -27.887 Base-Backbone interact. energy: 0.710 local terms energy: -46.901472 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -88.182158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.182158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.182158 (E_RNA) where: Base-Base interactions energy: -29.956 where: short stacking energy: -25.830 Base-Backbone interact. energy: -0.243 local terms energy: -57.983026 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -7.877 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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -325.729854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.729854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.729854 (E_RNA) where: Base-Base interactions energy: -223.961 where: short stacking energy: -98.290 Base-Backbone interact. energy: -0.003 local terms energy: -101.766023 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -314.743814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.743814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.743814 (E_RNA) where: Base-Base interactions energy: -219.878 where: short stacking energy: -97.030 Base-Backbone interact. energy: -0.006 local terms energy: -94.859808 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -323.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.616290 (E_RNA) where: Base-Base interactions energy: -219.576 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.036 local terms energy: -104.004766 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -223.370120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.370120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.370120 (E_RNA) where: Base-Base interactions energy: -134.295 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.046 local terms energy: -89.029609 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -121.943910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.943910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.943910 (E_RNA) where: Base-Base interactions energy: -54.124 where: short stacking energy: -33.219 Base-Backbone interact. energy: -1.142 local terms energy: -66.677439 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -170.875919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.875919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.875919 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -55.556 Base-Backbone interact. energy: -1.262 local terms energy: -80.080085 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -110.971721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.971721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.971721 (E_RNA) where: Base-Base interactions energy: -53.068 where: short stacking energy: -44.575 Base-Backbone interact. energy: 0.543 local terms energy: -58.446286 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -103.235209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.235209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.235209 (E_RNA) where: Base-Base interactions energy: -44.988 where: short stacking energy: -37.051 Base-Backbone interact. energy: 0.557 local terms energy: -58.804058 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -117.746668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.746668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.746668 (E_RNA) where: Base-Base interactions energy: -47.103 where: short stacking energy: -40.304 Base-Backbone interact. energy: -0.003 local terms energy: -70.641035 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -123.184197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.184197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.184197 (E_RNA) where: Base-Base interactions energy: -59.096 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.172 local terms energy: -63.915706 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -324.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.011143 (E_RNA) where: Base-Base interactions energy: -220.329 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.013 local terms energy: -103.669480 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -321.646384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.646384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.646384 (E_RNA) where: Base-Base interactions energy: -225.964 where: short stacking energy: -86.570 Base-Backbone interact. energy: 0.057 local terms energy: -95.738864 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -320.240443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.240443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.240443 (E_RNA) where: Base-Base interactions energy: -222.924 where: short stacking energy: -94.276 Base-Backbone interact. energy: -0.000 local terms energy: -97.316013 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.327 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -229.982331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.982331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.982331 (E_RNA) where: Base-Base interactions energy: -146.333 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.270 local terms energy: -83.379243 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -180.595717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.595717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.595717 (E_RNA) where: Base-Base interactions energy: -103.071 where: short stacking energy: -49.503 Base-Backbone interact. energy: 0.272 local terms energy: -77.797637 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -12.844 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -118.873937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.873937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.873937 (E_RNA) where: Base-Base interactions energy: -56.696 where: short stacking energy: -46.362 Base-Backbone interact. energy: -1.212 local terms energy: -60.966209 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -7.066 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: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -143.724927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.724927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.724927 (E_RNA) where: Base-Base interactions energy: -69.635 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.143 local terms energy: -73.946953 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -10.619 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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -103.215126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.215126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.215126 (E_RNA) where: Base-Base interactions energy: -39.360 where: short stacking energy: -39.360 Base-Backbone interact. energy: -0.146 local terms energy: -63.708393 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -6.479 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -138.681420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.681420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.681420 (E_RNA) where: Base-Base interactions energy: -73.332 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.228 local terms energy: -65.121520 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -86.286247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.286247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.286247 (E_RNA) where: Base-Base interactions energy: -30.074 where: short stacking energy: -30.048 Base-Backbone interact. energy: -1.643 local terms energy: -54.569549 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -8.321 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -329.524400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.524400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524400 (E_RNA) where: Base-Base interactions energy: -228.866 where: short stacking energy: -91.426 Base-Backbone interact. energy: -0.002 local terms energy: -100.656850 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -323.680245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.680245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.680245 (E_RNA) where: Base-Base interactions energy: -234.133 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.697 local terms energy: -88.850421 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -22.278 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -321.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.721105 (E_RNA) where: Base-Base interactions energy: -220.059 where: short stacking energy: -92.958 Base-Backbone interact. energy: -0.005 local terms energy: -101.657414 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -231.948182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.948182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.948182 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -62.357 Base-Backbone interact. energy: -0.892 local terms energy: -86.234084 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -17.959 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -228.107623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.107623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.107623 (E_RNA) where: Base-Base interactions energy: -145.753 where: short stacking energy: -66.609 Base-Backbone interact. energy: -0.836 local terms energy: -81.518382 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -15.194 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -115.203005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.203005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.203005 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.030 local terms energy: -65.077826 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -138.298144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.298144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.298144 (E_RNA) where: Base-Base interactions energy: -71.513 where: short stacking energy: -46.227 Base-Backbone interact. energy: -0.055 local terms energy: -66.730048 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -6.614 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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -148.746103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.746103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.746103 (E_RNA) where: Base-Base interactions energy: -81.321 where: short stacking energy: -44.387 Base-Backbone interact. energy: -1.509 local terms energy: -65.916491 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -110.354824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.354824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.354824 (E_RNA) where: Base-Base interactions energy: -51.350 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.216 local terms energy: -58.788834 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -94.450068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.450068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.450068 (E_RNA) where: Base-Base interactions energy: -40.690 where: short stacking energy: -32.193 Base-Backbone interact. energy: -0.398 local terms energy: -53.362766 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -328.055427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.055427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.055427 (E_RNA) where: Base-Base interactions energy: -226.609 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.002 local terms energy: -101.444551 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -325.398016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.398016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.398016 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.052 local terms energy: -89.997636 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -23.840 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -316.666322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.666322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.666322 (E_RNA) where: Base-Base interactions energy: -220.688 where: short stacking energy: -87.954 Base-Backbone interact. energy: -0.641 local terms energy: -95.338070 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -25.034 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -225.774467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.774467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.774467 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.174 local terms energy: -88.018692 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -223.104218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.104218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.104218 (E_RNA) where: Base-Base interactions energy: -136.555 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.004 local terms energy: -86.544865 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -111.230734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.230734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.230734 (E_RNA) where: Base-Base interactions energy: -47.110 where: short stacking energy: -42.857 Base-Backbone interact. energy: -0.152 local terms energy: -63.969010 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -116.174664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.174664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.174664 (E_RNA) where: Base-Base interactions energy: -57.084 where: short stacking energy: -26.304 Base-Backbone interact. energy: -1.601 local terms energy: -57.489240 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: 2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -105.307236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.307236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.307236 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -25.336 Base-Backbone interact. energy: -0.445 local terms energy: -66.921297 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -95.220029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.220029 (E_RNA) where: Base-Base interactions energy: -36.898 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.291 local terms energy: -58.030284 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -94.774248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.774248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.774248 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -22.246 Base-Backbone interact. energy: 0.206 local terms energy: -60.109485 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -324.743835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.743835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.743835 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -92.195 Base-Backbone interact. energy: -0.060 local terms energy: -95.755951 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -320.950048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.950048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.950048 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.006 local terms energy: -93.853935 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -321.534745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.534745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.534745 (E_RNA) where: Base-Base interactions energy: -229.929 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.115 local terms energy: -91.490614 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -220.689342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689342 (E_RNA) where: Base-Base interactions energy: -136.351 where: short stacking energy: -70.941 Base-Backbone interact. energy: -0.481 local terms energy: -83.857305 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -14.344 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -183.429595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.429595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.429595 (E_RNA) where: Base-Base interactions energy: -106.625 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.056 local terms energy: -76.749324 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -122.045460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.045460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.045460 (E_RNA) where: Base-Base interactions energy: -48.617 where: short stacking energy: -43.640 Base-Backbone interact. energy: 1.229 local terms energy: -74.657518 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -10.220 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -174.688698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.688698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.688698 (E_RNA) where: Base-Base interactions energy: -99.099 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.792 local terms energy: -74.797989 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -9.016 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -93.427578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.427578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.427578 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -27.080 Base-Backbone interact. energy: -0.165 local terms energy: -60.178420 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: 0.732 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -107.192506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.192506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.192506 (E_RNA) where: Base-Base interactions energy: -59.440 where: short stacking energy: -15.638 Base-Backbone interact. energy: -0.055 local terms energy: -47.697636 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: 5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -98.455091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.455091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.455091 (E_RNA) where: Base-Base interactions energy: -31.685 where: short stacking energy: -31.685 Base-Backbone interact. energy: -0.142 local terms energy: -66.627662 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -333.107006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.107006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.107006 (E_RNA) where: Base-Base interactions energy: -229.408 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.631 local terms energy: -103.068530 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -318.981266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.981266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.981266 (E_RNA) where: Base-Base interactions energy: -226.566 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.172 local terms energy: -92.243956 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -24.232 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -316.307555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.307555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.307555 (E_RNA) where: Base-Base interactions energy: -218.468 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.057 local terms energy: -97.782815 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -25.512 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -232.936512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.936512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.936512 (E_RNA) where: Base-Base interactions energy: -147.389 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.029 local terms energy: -85.518294 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.928 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -184.856845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.856845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.856845 (E_RNA) where: Base-Base interactions energy: -114.576 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.224 local terms energy: -70.056231 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -137.941001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.941001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.941001 (E_RNA) where: Base-Base interactions energy: -70.147 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.177 local terms energy: -67.616943 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -6.625 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -110.260774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.260774 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -37.587 Base-Backbone interact. energy: 1.351 local terms energy: -70.671412 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -109.889872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.889872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.889872 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -47.691 Base-Backbone interact. energy: -0.041 local terms energy: -62.158125 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -7.545 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: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -97.979136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.979136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.979136 (E_RNA) where: Base-Base interactions energy: -35.642 where: short stacking energy: -32.880 Base-Backbone interact. energy: -0.083 local terms energy: -62.254045 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -96.371701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.371701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.371701 (E_RNA) where: Base-Base interactions energy: -32.924 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.355 local terms energy: -63.092526 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -324.658431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.658431 (E_RNA) where: Base-Base interactions energy: -227.738 where: short stacking energy: -102.194 Base-Backbone interact. energy: -0.006 local terms energy: -96.913682 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -324.700820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.700820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.700820 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -97.216 Base-Backbone interact. energy: -0.031 local terms energy: -91.589658 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -25.518 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -312.969271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.969271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.969271 (E_RNA) where: Base-Base interactions energy: -213.837 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.607 local terms energy: -98.525732 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -25.045 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: 39 Temperature: 1.050000 Total energy: -229.739961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.739961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.739961 (E_RNA) where: Base-Base interactions energy: -138.738 where: short stacking energy: -86.409 Base-Backbone interact. energy: -0.089 local terms energy: -90.913464 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -216.055536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.055536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.055536 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -55.160 Base-Backbone interact. energy: -0.194 local terms energy: -75.862585 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -162.226437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.226437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.226437 (E_RNA) where: Base-Base interactions energy: -97.969 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.196 local terms energy: -64.061811 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -120.458165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.458165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.458165 (E_RNA) where: Base-Base interactions energy: -45.859 where: short stacking energy: -41.575 Base-Backbone interact. energy: -0.046 local terms energy: -74.552885 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -115.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.745385 (E_RNA) where: Base-Base interactions energy: -51.258 where: short stacking energy: -28.986 Base-Backbone interact. energy: -0.354 local terms energy: -64.133483 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -2.780 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -100.282466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.282466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.282466 (E_RNA) where: Base-Base interactions energy: -44.618 where: short stacking energy: -30.943 Base-Backbone interact. energy: -0.158 local terms energy: -55.506828 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -92.029820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.029820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029820 (E_RNA) where: Base-Base interactions energy: -40.670 where: short stacking energy: -20.744 Base-Backbone interact. energy: -0.496 local terms energy: -50.863649 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: 5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -336.458722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.458722 (E_RNA) where: Base-Base interactions energy: -237.235 where: short stacking energy: -91.632 Base-Backbone interact. energy: -0.069 local terms energy: -99.154783 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -22.736 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: 40 Temperature: 0.950000 Total energy: -327.309404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.309404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.309404 (E_RNA) where: Base-Base interactions energy: -232.402 where: short stacking energy: -93.647 Base-Backbone interact. energy: -0.001 local terms energy: -94.905872 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -25.022 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -324.038306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.038306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.038306 (E_RNA) where: Base-Base interactions energy: -230.982 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.009 local terms energy: -93.046780 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -216.189503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.189503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.189503 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.282 local terms energy: -81.654086 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -206.289981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.289981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.289981 (E_RNA) where: Base-Base interactions energy: -120.055 where: short stacking energy: -73.288 Base-Backbone interact. energy: -0.828 local terms energy: -85.406697 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -12.532 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -197.606845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.606845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.606845 (E_RNA) where: Base-Base interactions energy: -130.417 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.479 local terms energy: -66.710887 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -125.599230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.599230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.599230 (E_RNA) where: Base-Base interactions energy: -48.877 where: short stacking energy: -46.373 Base-Backbone interact. energy: 0.434 local terms energy: -77.155495 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -121.062069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.062069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.062069 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.038 local terms energy: -69.770274 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -99.405379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.405379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.405379 (E_RNA) where: Base-Base interactions energy: -44.800 where: short stacking energy: -31.289 Base-Backbone interact. energy: -0.345 local terms energy: -54.260350 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -1.410 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -97.660817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.660817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.660817 (E_RNA) where: Base-Base interactions energy: -40.917 where: short stacking energy: -32.755 Base-Backbone interact. energy: -0.353 local terms energy: -56.390069 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -334.933508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.933508 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.742 local terms energy: -96.054998 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -329.628453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.628453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.628453 (E_RNA) where: Base-Base interactions energy: -234.269 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.004 local terms energy: -95.355117 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -320.522677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.522677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522677 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.015 local terms energy: -96.073403 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -28.237 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -233.102715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.102715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.102715 (E_RNA) where: Base-Base interactions energy: -156.109 where: short stacking energy: -70.770 Base-Backbone interact. energy: -1.280 local terms energy: -75.713161 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -199.225662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.225662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.225662 (E_RNA) where: Base-Base interactions energy: -129.618 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.132 local terms energy: -69.475782 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -11.682 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -183.736184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.736184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.736184 (E_RNA) where: Base-Base interactions energy: -119.649 where: short stacking energy: -53.572 Base-Backbone interact. energy: -1.326 local terms energy: -62.761701 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -2.680 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -127.962598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.962598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.962598 (E_RNA) where: Base-Base interactions energy: -53.796 where: short stacking energy: -46.019 Base-Backbone interact. energy: 2.641 local terms energy: -76.807790 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -102.605895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.605895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.605895 (E_RNA) where: Base-Base interactions energy: -35.171 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.261 local terms energy: -67.173558 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -4.044 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -114.308231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.308231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.308231 (E_RNA) where: Base-Base interactions energy: -58.098 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.119 local terms energy: -56.091882 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -87.044948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.044948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.044948 (E_RNA) where: Base-Base interactions energy: -31.655 where: short stacking energy: -21.884 Base-Backbone interact. energy: 1.439 local terms energy: -56.828854 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: 5.704 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: 42 Temperature: 0.900000 Total energy: -327.886353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.886353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.886353 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.006 local terms energy: -101.520654 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -330.112720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.112720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.112720 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -94.559 Base-Backbone interact. energy: -0.176 local terms energy: -93.937264 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -25.361 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: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -323.572072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.572072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.572072 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -97.316 Base-Backbone interact. energy: -0.547 local terms energy: -95.767490 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -226.047815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.047815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.047815 (E_RNA) where: Base-Base interactions energy: -136.897 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.251 local terms energy: -88.900039 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -16.047 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -188.461522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.461522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.461522 (E_RNA) where: Base-Base interactions energy: -114.422 where: short stacking energy: -51.282 Base-Backbone interact. energy: -1.397 local terms energy: -72.642350 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -8.120 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -162.162822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.162822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.162822 (E_RNA) where: Base-Base interactions energy: -90.379 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.902 local terms energy: -70.881818 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -8.475 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -116.888312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.888312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.888312 (E_RNA) where: Base-Base interactions energy: -50.800 where: short stacking energy: -50.800 Base-Backbone interact. energy: 1.670 local terms energy: -67.758766 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -5.673 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: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -110.896158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.896158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.896158 (E_RNA) where: Base-Base interactions energy: -48.775 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.664 local terms energy: -61.457284 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -9.328 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -90.364830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.364830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.364830 (E_RNA) where: Base-Base interactions energy: -33.711 where: short stacking energy: -33.711 Base-Backbone interact. energy: -1.044 local terms energy: -55.609302 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -115.114045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.114045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.114045 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -32.527 Base-Backbone interact. energy: -1.301 local terms energy: -58.562128 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -2.270 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: 43 Temperature: 0.900000 Total energy: -327.805035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.805035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.805035 (E_RNA) where: Base-Base interactions energy: -222.158 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.118 local terms energy: -105.528436 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -323.288597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.288597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.288597 (E_RNA) where: Base-Base interactions energy: -224.379 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.089 local terms energy: -98.820515 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.005 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: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -323.760567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.760567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760567 (E_RNA) where: Base-Base interactions energy: -237.787 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.153 local terms energy: -85.820581 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -28.454 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -234.089228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.089228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.089228 (E_RNA) where: Base-Base interactions energy: -143.753 where: short stacking energy: -74.034 Base-Backbone interact. energy: -0.070 local terms energy: -90.266147 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -202.933957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.933957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.933957 (E_RNA) where: Base-Base interactions energy: -127.399 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.763 local terms energy: -74.771394 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -122.460379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.460379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.460379 (E_RNA) where: Base-Base interactions energy: -52.511 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.101 local terms energy: -69.848793 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -145.150998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.150998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.150998 (E_RNA) where: Base-Base interactions energy: -84.132 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.083 local terms energy: -60.935648 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -108.048584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.048584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.048584 (E_RNA) where: Base-Base interactions energy: -38.874 where: short stacking energy: -36.391 Base-Backbone interact. energy: 0.366 local terms energy: -69.541408 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -107.089369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.089369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.089369 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -32.882 Base-Backbone interact. energy: 1.411 local terms energy: -61.862791 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -102.091565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.091565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.091565 (E_RNA) where: Base-Base interactions energy: -44.945 where: short stacking energy: -44.945 Base-Backbone interact. energy: -0.250 local terms energy: -56.896174 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -8.244 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -325.818103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.818103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.818103 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.716 local terms energy: -101.989297 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -326.932745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.932745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.932745 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.050 local terms energy: -101.379820 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.837 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -327.068542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068542 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.352 local terms energy: -97.801040 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -244.270892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.270892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.270892 (E_RNA) where: Base-Base interactions energy: -167.346 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.259 local terms energy: -76.665357 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -200.578530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.578530 (E_RNA) where: Base-Base interactions energy: -122.274 where: short stacking energy: -63.664 Base-Backbone interact. energy: -1.096 local terms energy: -77.208188 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -12.597 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -172.772188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.772188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.772188 (E_RNA) where: Base-Base interactions energy: -105.706 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.279 local terms energy: -66.787069 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -152.242453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.242453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.242453 (E_RNA) where: Base-Base interactions energy: -81.180 where: short stacking energy: -50.210 Base-Backbone interact. energy: -0.153 local terms energy: -70.909194 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -11.497 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -100.308320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.308320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.308320 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -29.457 Base-Backbone interact. energy: 2.553 local terms energy: -56.406204 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -11.087 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -101.864086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.864086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.864086 (E_RNA) where: Base-Base interactions energy: -37.951 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.485 local terms energy: -63.428829 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -87.523721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.523721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.523721 (E_RNA) where: Base-Base interactions energy: -32.858 where: short stacking energy: -32.598 Base-Backbone interact. energy: 1.986 local terms energy: -56.652149 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 5.128 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -334.446338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.446338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.446338 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.259 local terms energy: -104.852223 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -27.950 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: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -317.808254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.808254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.808254 (E_RNA) where: Base-Base interactions energy: -216.809 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.011 local terms energy: -100.987990 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -323.021624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021624 (E_RNA) where: Base-Base interactions energy: -225.161 where: short stacking energy: -98.882 Base-Backbone interact. energy: 0.328 local terms energy: -98.188777 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -290.489094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.489094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.489094 (E_RNA) where: Base-Base interactions energy: -199.278 where: short stacking energy: -84.089 Base-Backbone interact. energy: -0.057 local terms energy: -91.153692 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.433 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -184.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.058582 (E_RNA) where: Base-Base interactions energy: -103.031 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.203 local terms energy: -80.825101 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -132.057682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.057682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.057682 (E_RNA) where: Base-Base interactions energy: -66.168 where: short stacking energy: -43.370 Base-Backbone interact. energy: 0.382 local terms energy: -66.270739 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -214.771622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.771622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.771622 (E_RNA) where: Base-Base interactions energy: -138.083 where: short stacking energy: -57.204 Base-Backbone interact. energy: -1.052 local terms energy: -75.636842 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.890 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -122.479579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.479579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.479579 (E_RNA) where: Base-Base interactions energy: -57.901 where: short stacking energy: -46.102 Base-Backbone interact. energy: -1.019 local terms energy: -63.559091 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -92.432586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.432586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.432586 (E_RNA) where: Base-Base interactions energy: -30.238 where: short stacking energy: -27.251 Base-Backbone interact. energy: -1.597 local terms energy: -60.597874 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -91.357178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.357178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.357178 (E_RNA) where: Base-Base interactions energy: -28.148 where: short stacking energy: -27.002 Base-Backbone interact. energy: -0.214 local terms energy: -62.995196 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -326.339120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.339120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339120 (E_RNA) where: Base-Base interactions energy: -225.388 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.075 local terms energy: -100.875309 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -332.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.389522 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.131 local terms energy: -104.175465 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -320.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273651 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.096 local terms energy: -99.437364 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -320.812204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.812204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.812204 (E_RNA) where: Base-Base interactions energy: -228.637 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.004 local terms energy: -92.171408 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -141.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.268311 (E_RNA) where: Base-Base interactions energy: -73.413 where: short stacking energy: -57.071 Base-Backbone interact. energy: -0.223 local terms energy: -67.632078 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -11.044 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -140.150015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.150015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.150015 (E_RNA) where: Base-Base interactions energy: -66.075 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.037 local terms energy: -74.038464 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -231.230534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.230534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.230534 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.300 local terms energy: -73.324770 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -11.704 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -106.023043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.023043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.023043 (E_RNA) where: Base-Base interactions energy: -48.955 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.382 local terms energy: -56.686144 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -94.244835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.244835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.244835 (E_RNA) where: Base-Base interactions energy: -48.164 where: short stacking energy: -40.876 Base-Backbone interact. energy: -0.007 local terms energy: -46.073543 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -91.671037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.671037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.671037 (E_RNA) where: Base-Base interactions energy: -31.748 where: short stacking energy: -16.816 Base-Backbone interact. energy: -1.307 local terms energy: -58.615995 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -10.739 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: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -325.071717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.071717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.071717 (E_RNA) where: Base-Base interactions energy: -224.787 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.130 local terms energy: -100.154179 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -25.149 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -327.864556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.864556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.864556 (E_RNA) where: Base-Base interactions energy: -225.017 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.172 local terms energy: -102.675196 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -319.692336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.692336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.692336 (E_RNA) where: Base-Base interactions energy: -220.214 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.036 local terms energy: -99.442582 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -24.998 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -321.509521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.509521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.509521 (E_RNA) where: Base-Base interactions energy: -224.254 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.046 local terms energy: -97.209733 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -149.426143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.426143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.426143 (E_RNA) where: Base-Base interactions energy: -74.358 where: short stacking energy: -57.451 Base-Backbone interact. energy: 0.009 local terms energy: -75.077456 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -240.729006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.729006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.729006 (E_RNA) where: Base-Base interactions energy: -165.445 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.396 local terms energy: -74.888383 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -13.601 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -106.756636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756636 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -42.441 Base-Backbone interact. energy: -0.966 local terms energy: -58.244949 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -98.772233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.772233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.772233 (E_RNA) where: Base-Base interactions energy: -40.036 where: short stacking energy: -35.029 Base-Backbone interact. energy: 0.596 local terms energy: -59.332978 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -0.393 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -111.576351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.576351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.576351 (E_RNA) where: Base-Base interactions energy: -44.150 where: short stacking energy: -44.148 Base-Backbone interact. energy: 1.051 local terms energy: -68.477912 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -107.441092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.441092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.441092 (E_RNA) where: Base-Base interactions energy: -55.078 where: short stacking energy: -33.209 Base-Backbone interact. energy: -0.256 local terms energy: -52.107954 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -1.856 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -327.275198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.275198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275198 (E_RNA) where: Base-Base interactions energy: -231.889 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.108 local terms energy: -95.277491 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -324.857803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.857803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.857803 (E_RNA) where: Base-Base interactions energy: -225.477 where: short stacking energy: -86.393 Base-Backbone interact. energy: -1.059 local terms energy: -98.322026 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -322.444497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.444497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.444497 (E_RNA) where: Base-Base interactions energy: -221.819 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.003 local terms energy: -100.623032 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -299.879759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.879759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.879759 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -97.459 Base-Backbone interact. energy: 0.171 local terms energy: -87.577583 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.453 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -296.771631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.771631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.771631 (E_RNA) where: Base-Base interactions energy: -196.924 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.662 local terms energy: -99.185152 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -139.866874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.866874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.866874 (E_RNA) where: Base-Base interactions energy: -65.473 where: short stacking energy: -48.586 Base-Backbone interact. energy: 1.199 local terms energy: -75.593582 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -113.106339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.106339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.106339 (E_RNA) where: Base-Base interactions energy: -52.734 where: short stacking energy: -42.539 Base-Backbone interact. energy: -0.117 local terms energy: -60.255581 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -9.297 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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -111.022630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022630 (E_RNA) where: Base-Base interactions energy: -65.338 where: short stacking energy: -36.007 Base-Backbone interact. energy: 2.293 local terms energy: -47.978201 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: 0.112 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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -100.822623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.822623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.822623 (E_RNA) where: Base-Base interactions energy: -35.025 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.385 local terms energy: -65.412846 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -6.912 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -86.726231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.726231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.726231 (E_RNA) where: Base-Base interactions energy: -23.600 where: short stacking energy: -23.600 Base-Backbone interact. energy: 0.328 local terms energy: -63.454354 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -329.036990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.036990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.036990 (E_RNA) where: Base-Base interactions energy: -233.227 where: short stacking energy: -95.902 Base-Backbone interact. energy: -0.004 local terms energy: -95.805996 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -27.240 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -321.729636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.729636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.729636 (E_RNA) where: Base-Base interactions energy: -224.646 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.174 local terms energy: -96.909606 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -322.531233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.531233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.531233 (E_RNA) where: Base-Base interactions energy: -234.018 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.323 local terms energy: -88.189857 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -302.996425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.996425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.996425 (E_RNA) where: Base-Base interactions energy: -203.344 where: short stacking energy: -87.987 Base-Backbone interact. energy: -0.047 local terms energy: -99.605468 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -24.984 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -302.707451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.707451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.707451 (E_RNA) where: Base-Base interactions energy: -209.771 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.083 local terms energy: -92.853959 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -114.440927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.440927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.440927 (E_RNA) where: Base-Base interactions energy: -42.572 where: short stacking energy: -38.787 Base-Backbone interact. energy: -0.027 local terms energy: -71.841714 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -115.113856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.113856 (E_RNA) where: Base-Base interactions energy: -57.872 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.089 local terms energy: -57.152248 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -103.042261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.042261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.042261 (E_RNA) where: Base-Base interactions energy: -53.829 where: short stacking energy: -42.373 Base-Backbone interact. energy: -1.234 local terms energy: -47.979065 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -9.163 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -96.168878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.168878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.168878 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -33.412 Base-Backbone interact. energy: -0.460 local terms energy: -50.730621 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: 1.589 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -86.449122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.449122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.449122 (E_RNA) where: Base-Base interactions energy: -37.132 where: short stacking energy: -23.179 Base-Backbone interact. energy: 0.991 local terms energy: -50.307612 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: 7.084 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -333.230647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.230647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.230647 (E_RNA) where: Base-Base interactions energy: -238.871 where: short stacking energy: -90.382 Base-Backbone interact. energy: -0.060 local terms energy: -94.299415 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -326.710986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.710986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.710986 (E_RNA) where: Base-Base interactions energy: -232.464 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.046 local terms energy: -94.200316 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -324.041631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.041631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.041631 (E_RNA) where: Base-Base interactions energy: -215.893 where: short stacking energy: -92.829 Base-Backbone interact. energy: -0.231 local terms energy: -107.917572 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -282.609626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.609626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.609626 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.075 local terms energy: -91.318358 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -23.021 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -304.565427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.565427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.565427 (E_RNA) where: Base-Base interactions energy: -213.922 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.098 local terms energy: -90.545037 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -122.078239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.078239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.078239 (E_RNA) where: Base-Base interactions energy: -51.379 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.256 local terms energy: -70.443999 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -109.661147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.661147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.661147 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -28.541 Base-Backbone interact. energy: 0.093 local terms energy: -69.304855 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -9.359 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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -103.519039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.519039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.519039 (E_RNA) where: Base-Base interactions energy: -29.901 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.117 local terms energy: -73.500898 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -95.651730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.651730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.651730 (E_RNA) where: Base-Base interactions energy: -29.973 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.060 local terms energy: -65.618110 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -105.748812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.748812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.748812 (E_RNA) where: Base-Base interactions energy: -40.054 where: short stacking energy: -40.054 Base-Backbone interact. energy: -0.082 local terms energy: -65.612742 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -330.103131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.103131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.103131 (E_RNA) where: Base-Base interactions energy: -227.316 where: short stacking energy: -97.430 Base-Backbone interact. energy: -1.514 local terms energy: -101.273100 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -325.609692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.609692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.609692 (E_RNA) where: Base-Base interactions energy: -221.793 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.002 local terms energy: -103.814949 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -326.867187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.867187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867187 (E_RNA) where: Base-Base interactions energy: -227.901 where: short stacking energy: -92.809 Base-Backbone interact. energy: -0.705 local terms energy: -98.261424 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -30.568 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -311.386690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.386690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.386690 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.098 local terms energy: -88.918536 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -309.610394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.610394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.610394 (E_RNA) where: Base-Base interactions energy: -207.620 where: short stacking energy: -89.477 Base-Backbone interact. energy: 0.174 local terms energy: -102.164605 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -128.706975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.706975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.706975 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -48.823 Base-Backbone interact. energy: -1.571 local terms energy: -56.074907 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -5.533 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -102.977644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.977644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.977644 (E_RNA) where: Base-Base interactions energy: -38.019 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.660 local terms energy: -64.298154 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -105.169297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.169297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.169297 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.116 local terms energy: -62.219456 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -100.378033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.378033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.378033 (E_RNA) where: Base-Base interactions energy: -31.620 where: short stacking energy: -23.898 Base-Backbone interact. energy: 2.189 local terms energy: -70.947091 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -98.444251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.444251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.444251 (E_RNA) where: Base-Base interactions energy: -37.541 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.177 local terms energy: -60.726593 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -331.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.862584 (E_RNA) where: Base-Base interactions energy: -230.393 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.728 local terms energy: -100.741276 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -327.363945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.363945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.363945 (E_RNA) where: Base-Base interactions energy: -226.222 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.071 local terms energy: -101.071363 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -312.873271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.873271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.873271 (E_RNA) where: Base-Base interactions energy: -217.675 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.005 local terms energy: -95.192925 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -311.307781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.307781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.307781 (E_RNA) where: Base-Base interactions energy: -206.618 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.551 local terms energy: -104.139025 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -26.239 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -303.759532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.759532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.759532 (E_RNA) where: Base-Base interactions energy: -211.647 where: short stacking energy: -83.651 Base-Backbone interact. energy: -0.002 local terms energy: -92.110344 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -117.984405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.984405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.984405 (E_RNA) where: Base-Base interactions energy: -58.059 where: short stacking energy: -50.311 Base-Backbone interact. energy: 1.999 local terms energy: -61.924660 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -103.875250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.875250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.875250 (E_RNA) where: Base-Base interactions energy: -42.365 where: short stacking energy: -26.322 Base-Backbone interact. energy: -0.431 local terms energy: -61.078813 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -98.560404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.560404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.560404 (E_RNA) where: Base-Base interactions energy: -31.997 where: short stacking energy: -26.667 Base-Backbone interact. energy: -0.128 local terms energy: -66.435124 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -91.497057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.497057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.497057 (E_RNA) where: Base-Base interactions energy: -35.796 where: short stacking energy: -34.756 Base-Backbone interact. energy: -0.854 local terms energy: -54.847244 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -3.047 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -109.227969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.227969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.227969 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.008 local terms energy: -67.135035 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -334.485716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.485716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.485716 (E_RNA) where: Base-Base interactions energy: -232.085 where: short stacking energy: -95.546 Base-Backbone interact. energy: -0.286 local terms energy: -102.114721 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -323.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.790354 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -99.788 Base-Backbone interact. energy: -0.149 local terms energy: -100.213910 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -27.238 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -307.813727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.813727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.813727 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -90.364 Base-Backbone interact. energy: 0.153 local terms energy: -88.139102 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -316.830057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.830057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.830057 (E_RNA) where: Base-Base interactions energy: -221.095 where: short stacking energy: -94.794 Base-Backbone interact. energy: -0.103 local terms energy: -95.632756 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -29.239 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -304.322801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.322801 (E_RNA) where: Base-Base interactions energy: -215.750 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.011 local terms energy: -88.561740 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -119.751466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.751466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.751466 (E_RNA) where: Base-Base interactions energy: -48.792 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.224 local terms energy: -70.735395 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -132.567887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.567887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.567887 (E_RNA) where: Base-Base interactions energy: -60.871 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.088 local terms energy: -71.608535 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -96.953168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.953168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.953168 (E_RNA) where: Base-Base interactions energy: -27.199 where: short stacking energy: -28.299 Base-Backbone interact. energy: 2.525 local terms energy: -72.278563 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 0.737 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -98.095176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.095176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.095176 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -32.133 Base-Backbone interact. energy: 0.023 local terms energy: -62.851489 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -8.047 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -91.700654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.700654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700654 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -33.047 Base-Backbone interact. energy: -1.290 local terms energy: -55.457356 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -324.521709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521709 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.039 local terms energy: -95.843444 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -333.273938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.273938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.273938 (E_RNA) where: Base-Base interactions energy: -231.477 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.088 local terms energy: -101.708604 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -320.376702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.376702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.376702 (E_RNA) where: Base-Base interactions energy: -219.978 where: short stacking energy: -94.340 Base-Backbone interact. energy: -0.104 local terms energy: -100.294936 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -315.386193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.386193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.386193 (E_RNA) where: Base-Base interactions energy: -216.496 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.030 local terms energy: -98.860925 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -306.996493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.996493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.996493 (E_RNA) where: Base-Base interactions energy: -213.680 where: short stacking energy: -84.566 Base-Backbone interact. energy: -0.221 local terms energy: -93.095344 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -118.076238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.076238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.076238 (E_RNA) where: Base-Base interactions energy: -44.227 where: short stacking energy: -44.327 Base-Backbone interact. energy: -0.059 local terms energy: -73.790401 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -137.167705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.167705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.167705 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.159 local terms energy: -56.746264 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -121.892099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.892099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.892099 (E_RNA) where: Base-Base interactions energy: -57.805 where: short stacking energy: -35.716 Base-Backbone interact. energy: -0.116 local terms energy: -63.970668 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -98.627727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.627727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.627727 (E_RNA) where: Base-Base interactions energy: -35.583 where: short stacking energy: -28.626 Base-Backbone interact. energy: -0.701 local terms energy: -62.343581 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -88.459429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.459429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.459429 (E_RNA) where: Base-Base interactions energy: -34.190 where: short stacking energy: -29.115 Base-Backbone interact. energy: -0.702 local terms energy: -53.567965 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 3.078 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -327.806511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.806511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.806511 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.054 local terms energy: -98.649816 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -322.221202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.221202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.221202 (E_RNA) where: Base-Base interactions energy: -226.309 where: short stacking energy: -95.476 Base-Backbone interact. energy: -0.539 local terms energy: -95.373504 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -300.874042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.874042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.874042 (E_RNA) where: Base-Base interactions energy: -209.969 where: short stacking energy: -83.335 Base-Backbone interact. energy: -0.301 local terms energy: -90.603207 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -311.406672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.406672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.406672 (E_RNA) where: Base-Base interactions energy: -215.018 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.060 local terms energy: -96.328575 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -315.948414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.948414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.948414 (E_RNA) where: Base-Base interactions energy: -223.090 where: short stacking energy: -91.013 Base-Backbone interact. energy: 0.553 local terms energy: -93.410942 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -122.961731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.961731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.961731 (E_RNA) where: Base-Base interactions energy: -38.253 where: short stacking energy: -37.226 Base-Backbone interact. energy: 0.179 local terms energy: -84.887997 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -4.635 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -108.999142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999142 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.152 local terms energy: -67.636853 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -8.658 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -103.903341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.903341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.903341 (E_RNA) where: Base-Base interactions energy: -44.674 where: short stacking energy: -39.669 Base-Backbone interact. energy: -0.172 local terms energy: -59.057409 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -11.016 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -104.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.177147 (E_RNA) where: Base-Base interactions energy: -43.263 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.073 local terms energy: -60.841429 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -90.041481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.041481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.041481 (E_RNA) where: Base-Base interactions energy: -31.092 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.418 local terms energy: -58.531865 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -334.423086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423086 (E_RNA) where: Base-Base interactions energy: -227.184 where: short stacking energy: -96.947 Base-Backbone interact. energy: -0.007 local terms energy: -107.231830 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -325.418844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418844 (E_RNA) where: Base-Base interactions energy: -224.556 where: short stacking energy: -96.477 Base-Backbone interact. energy: -0.121 local terms energy: -100.742011 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -324.737937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.737937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.737937 (E_RNA) where: Base-Base interactions energy: -227.795 where: short stacking energy: -92.711 Base-Backbone interact. energy: -0.125 local terms energy: -96.818649 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -293.275915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.275915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.275915 (E_RNA) where: Base-Base interactions energy: -206.474 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.235 local terms energy: -86.566802 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -16.303 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -311.668627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.668627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.668627 (E_RNA) where: Base-Base interactions energy: -226.012 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.016 local terms energy: -85.640625 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -131.707608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.707608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.707608 (E_RNA) where: Base-Base interactions energy: -68.627 where: short stacking energy: -44.196 Base-Backbone interact. energy: -0.812 local terms energy: -62.268916 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -110.144212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.144212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.144212 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -45.628 Base-Backbone interact. energy: -0.441 local terms energy: -64.717274 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -9.417 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -99.008062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.008062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.008062 (E_RNA) where: Base-Base interactions energy: -34.747 where: short stacking energy: -24.947 Base-Backbone interact. energy: -0.322 local terms energy: -63.938807 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -0.497 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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -95.253749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.253749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.253749 (E_RNA) where: Base-Base interactions energy: -40.080 where: short stacking energy: -39.099 Base-Backbone interact. energy: 7.492 local terms energy: -62.665810 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -86.661785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.661785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.661785 (E_RNA) where: Base-Base interactions energy: -34.316 where: short stacking energy: -27.575 Base-Backbone interact. energy: -0.294 local terms energy: -52.050902 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: 3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -330.223811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.223811 (E_RNA) where: Base-Base interactions energy: -223.014 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.166 local terms energy: -107.043338 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -321.406658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.406658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.406658 (E_RNA) where: Base-Base interactions energy: -227.041 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.181 local terms energy: -94.185065 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -21.786 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -320.041878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.041878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.041878 (E_RNA) where: Base-Base interactions energy: -224.267 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.320 local terms energy: -95.454715 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -29.077 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -293.510887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.510887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.510887 (E_RNA) where: Base-Base interactions energy: -202.538 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.202 local terms energy: -90.770631 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -312.834887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.834887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.834887 (E_RNA) where: Base-Base interactions energy: -214.000 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.649 local terms energy: -98.185832 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -119.484656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.484656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.484656 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -38.865 Base-Backbone interact. energy: 1.771 local terms energy: -68.906234 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -114.279735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.279735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.279735 (E_RNA) where: Base-Base interactions energy: -55.560 where: short stacking energy: -32.630 Base-Backbone interact. energy: -1.174 local terms energy: -57.545198 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -123.855849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.855849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.855849 (E_RNA) where: Base-Base interactions energy: -63.434 where: short stacking energy: -44.554 Base-Backbone interact. energy: -0.467 local terms energy: -59.954359 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -104.392426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.392426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.392426 (E_RNA) where: Base-Base interactions energy: -42.909 where: short stacking energy: -28.367 Base-Backbone interact. energy: 0.594 local terms energy: -62.076887 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -91.840707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.840707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.840707 (E_RNA) where: Base-Base interactions energy: -35.902 where: short stacking energy: -15.026 Base-Backbone interact. energy: -0.931 local terms energy: -55.007297 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: 3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -326.416230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.416230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.416230 (E_RNA) where: Base-Base interactions energy: -225.022 where: short stacking energy: -100.973 Base-Backbone interact. energy: 0.205 local terms energy: -101.598629 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -317.510833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.510833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.510833 (E_RNA) where: Base-Base interactions energy: -221.977 where: short stacking energy: -91.182 Base-Backbone interact. energy: -0.045 local terms energy: -95.488790 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -322.396072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.396072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.396072 (E_RNA) where: Base-Base interactions energy: -223.392 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.051 local terms energy: -98.952603 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -12.853 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -316.279020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.279020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.279020 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -84.886 Base-Backbone interact. energy: -0.290 local terms energy: -93.718642 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -25.461 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -314.692937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.692937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.692937 (E_RNA) where: Base-Base interactions energy: -217.939 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.701 local terms energy: -96.053264 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -25.722 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -120.053557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.053557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.053557 (E_RNA) where: Base-Base interactions energy: -46.812 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.287 local terms energy: -72.954413 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -102.323573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.323573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.323573 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -42.330 Base-Backbone interact. energy: -0.275 local terms energy: -58.877088 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -106.688510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.688510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.688510 (E_RNA) where: Base-Base interactions energy: -38.385 where: short stacking energy: -38.034 Base-Backbone interact. energy: -0.039 local terms energy: -68.264502 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -3.688 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -108.430954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.430954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.430954 (E_RNA) where: Base-Base interactions energy: -45.259 where: short stacking energy: -29.126 Base-Backbone interact. energy: -0.567 local terms energy: -62.605166 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -100.016835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.016835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.016835 (E_RNA) where: Base-Base interactions energy: -39.967 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.496 local terms energy: -59.553429 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -330.807585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.807585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.807585 (E_RNA) where: Base-Base interactions energy: -225.530 where: short stacking energy: -92.160 Base-Backbone interact. energy: -0.001 local terms energy: -105.276512 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -338.840982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.840982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.840982 (E_RNA) where: Base-Base interactions energy: -236.012 where: short stacking energy: -86.933 Base-Backbone interact. energy: 0.721 local terms energy: -103.550147 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -28.658 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -314.350825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350825 (E_RNA) where: Base-Base interactions energy: -233.380 where: short stacking energy: -83.529 Base-Backbone interact. energy: 0.868 local terms energy: -81.839211 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -21.442 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -310.202247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.202247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.202247 (E_RNA) where: Base-Base interactions energy: -219.933 where: short stacking energy: -92.492 Base-Backbone interact. energy: 0.010 local terms energy: -90.278435 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.380 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -312.946433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.946433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.946433 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.100 local terms energy: -96.241716 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -29.567 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -133.472733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.472733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.472733 (E_RNA) where: Base-Base interactions energy: -78.428 where: short stacking energy: -32.115 Base-Backbone interact. energy: -0.850 local terms energy: -54.195450 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -123.362632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.362632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.362632 (E_RNA) where: Base-Base interactions energy: -48.688 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.610 local terms energy: -74.065006 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -146.197700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.197700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.197700 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -53.729 Base-Backbone interact. energy: -0.034 local terms energy: -60.869028 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -97.331501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.331501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.331501 (E_RNA) where: Base-Base interactions energy: -39.107 where: short stacking energy: -37.248 Base-Backbone interact. energy: 1.841 local terms energy: -60.065331 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -3.930 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -83.819334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.819334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.819334 (E_RNA) where: Base-Base interactions energy: -33.214 where: short stacking energy: -25.305 Base-Backbone interact. energy: -0.791 local terms energy: -49.814643 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: 7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -341.140788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.140788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.140788 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.049 local terms energy: -100.855413 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -326.428353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.428353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.428353 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.002 local terms energy: -99.897405 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.984 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -323.639028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.639028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.639028 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -98.338 Base-Backbone interact. energy: -0.101 local terms energy: -99.200220 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -30.118 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -306.211611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.211611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.211611 (E_RNA) where: Base-Base interactions energy: -218.276 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.195 local terms energy: -87.740912 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -316.105889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.105889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.105889 (E_RNA) where: Base-Base interactions energy: -225.452 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.011 local terms energy: -90.642812 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -170.941947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.941947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.941947 (E_RNA) where: Base-Base interactions energy: -107.118 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.516 local terms energy: -63.307157 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -177.703855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.703855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.703855 (E_RNA) where: Base-Base interactions energy: -106.807 where: short stacking energy: -62.184 Base-Backbone interact. energy: -0.115 local terms energy: -70.781043 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -107.286289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.286289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.286289 (E_RNA) where: Base-Base interactions energy: -49.387 where: short stacking energy: -48.634 Base-Backbone interact. energy: -0.212 local terms energy: -57.686590 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -116.551066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.551066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.551066 (E_RNA) where: Base-Base interactions energy: -57.920 where: short stacking energy: -28.610 Base-Backbone interact. energy: -0.939 local terms energy: -57.691832 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -2.208 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -94.929855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.929855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.929855 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -29.348 Base-Backbone interact. energy: 1.808 local terms energy: -54.006798 where: bonds (distance) C4'-P energy: -8.772 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: 3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -341.978170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.978170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.978170 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -93.013 Base-Backbone interact. energy: -0.167 local terms energy: -92.979038 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -325.394809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.394809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.394809 (E_RNA) where: Base-Base interactions energy: -231.492 where: short stacking energy: -101.046 Base-Backbone interact. energy: -0.583 local terms energy: -93.320053 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -24.235 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -322.113826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.113826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.113826 (E_RNA) where: Base-Base interactions energy: -224.295 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.002 local terms energy: -97.816504 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -27.508 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -316.879469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.879469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.879469 (E_RNA) where: Base-Base interactions energy: -214.301 where: short stacking energy: -89.669 Base-Backbone interact. energy: -2.048 local terms energy: -100.530664 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -298.034744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.034744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.034744 (E_RNA) where: Base-Base interactions energy: -220.855 where: short stacking energy: -82.393 Base-Backbone interact. energy: 0.199 local terms energy: -77.378888 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -16.739 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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -173.716792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.716792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.716792 (E_RNA) where: Base-Base interactions energy: -100.144 where: short stacking energy: -47.870 Base-Backbone interact. energy: -0.478 local terms energy: -73.095203 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -149.819684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.819684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.819684 (E_RNA) where: Base-Base interactions energy: -89.422 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.243 local terms energy: -60.154715 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -108.922523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.922523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.922523 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -34.566 Base-Backbone interact. energy: -0.804 local terms energy: -57.505545 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.084 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: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -117.541907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.541907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.541907 (E_RNA) where: Base-Base interactions energy: -60.043 where: short stacking energy: -30.831 Base-Backbone interact. energy: 0.414 local terms energy: -57.912964 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -97.386146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.386146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.386146 (E_RNA) where: Base-Base interactions energy: -38.216 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.466 local terms energy: -58.704489 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -329.205926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.205926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.205926 (E_RNA) where: Base-Base interactions energy: -231.226 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.006 local terms energy: -97.973873 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -316.209212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.209212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.209212 (E_RNA) where: Base-Base interactions energy: -220.653 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.167 local terms energy: -95.389368 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -322.997487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.997487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.997487 (E_RNA) where: Base-Base interactions energy: -231.188 where: short stacking energy: -93.807 Base-Backbone interact. energy: -0.055 local terms energy: -91.755227 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -312.677786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.677786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.677786 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.344 local terms energy: -98.734735 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -28.807 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -307.597383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.597383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.597383 (E_RNA) where: Base-Base interactions energy: -214.439 where: short stacking energy: -89.082 Base-Backbone interact. energy: -0.035 local terms energy: -93.123148 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -17.831 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -196.033123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.033123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.033123 (E_RNA) where: Base-Base interactions energy: -120.099 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.260 local terms energy: -75.674341 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -14.472 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -112.122925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.122925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.122925 (E_RNA) where: Base-Base interactions energy: -60.444 where: short stacking energy: -33.134 Base-Backbone interact. energy: -0.382 local terms energy: -51.296959 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -4.645 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -128.072190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.072190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.072190 (E_RNA) where: Base-Base interactions energy: -67.874 where: short stacking energy: -36.220 Base-Backbone interact. energy: -0.186 local terms energy: -60.012704 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -0.109 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -101.428047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.428047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.428047 (E_RNA) where: Base-Base interactions energy: -39.501 where: short stacking energy: -37.396 Base-Backbone interact. energy: -0.283 local terms energy: -61.643615 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -6.011 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -98.585197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.585197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.585197 (E_RNA) where: Base-Base interactions energy: -39.421 where: short stacking energy: -28.879 Base-Backbone interact. energy: 2.047 local terms energy: -61.211312 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -330.876720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.876720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.876720 (E_RNA) where: Base-Base interactions energy: -227.031 where: short stacking energy: -103.101 Base-Backbone interact. energy: -0.000 local terms energy: -103.845218 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -327.324211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.324211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.324211 (E_RNA) where: Base-Base interactions energy: -227.530 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.136 local terms energy: -99.658856 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -26.372 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -316.397683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.397683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397683 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -93.500 Base-Backbone interact. energy: 0.953 local terms energy: -94.127821 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -312.759693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.759693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.759693 (E_RNA) where: Base-Base interactions energy: -218.989 where: short stacking energy: -74.224 Base-Backbone interact. energy: 0.231 local terms energy: -94.001666 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -319.329052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.329052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.329052 (E_RNA) where: Base-Base interactions energy: -224.207 where: short stacking energy: -95.949 Base-Backbone interact. energy: -0.002 local terms energy: -95.119852 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -236.807102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.807102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.807102 (E_RNA) where: Base-Base interactions energy: -148.687 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.013 local terms energy: -88.107043 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -19.916 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -115.077756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.077756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.077756 (E_RNA) where: Base-Base interactions energy: -47.848 where: short stacking energy: -47.848 Base-Backbone interact. energy: -0.196 local terms energy: -67.032836 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -4.985 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -112.679750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.679750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.679750 (E_RNA) where: Base-Base interactions energy: -50.124 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.052 local terms energy: -62.503827 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -101.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.316524 (E_RNA) where: Base-Base interactions energy: -38.570 where: short stacking energy: -38.467 Base-Backbone interact. energy: 0.165 local terms energy: -62.910811 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -80.977813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.977813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.977813 (E_RNA) where: Base-Base interactions energy: -24.975 where: short stacking energy: -24.844 Base-Backbone interact. energy: -0.107 local terms energy: -55.895210 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -332.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.625097 (E_RNA) where: Base-Base interactions energy: -233.404 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.064 local terms energy: -99.156784 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -24.776 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -326.540108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.540108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.540108 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.002 local terms energy: -103.489544 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -30.833 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -319.178450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.178450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.178450 (E_RNA) where: Base-Base interactions energy: -232.306 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.045 local terms energy: -86.828005 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -309.766046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.766046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.766046 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -91.597 Base-Backbone interact. energy: 0.701 local terms energy: -90.193666 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -323.549631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.549631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.549631 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.025 local terms energy: -97.926693 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -230.535251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.535251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.535251 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.106 local terms energy: -83.777821 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -111.254659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.254659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.254659 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -42.105 Base-Backbone interact. energy: -0.076 local terms energy: -62.307382 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -99.077947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.077947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.077947 (E_RNA) where: Base-Base interactions energy: -41.236 where: short stacking energy: -24.452 Base-Backbone interact. energy: -0.063 local terms energy: -57.779256 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -90.992082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.992082 (E_RNA) where: Base-Base interactions energy: -29.481 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.642 local terms energy: -60.869356 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -2.638 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -96.565526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.565526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.565526 (E_RNA) where: Base-Base interactions energy: -29.656 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.204 local terms energy: -66.705706 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -344.523709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.523709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.523709 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.067 local terms energy: -101.048447 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -24.489 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: 65 Temperature: 0.950000 Total energy: -323.381951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.381951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.381951 (E_RNA) where: Base-Base interactions energy: -227.709 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.271 local terms energy: -95.402532 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -22.464 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -324.903698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.903698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.903698 (E_RNA) where: Base-Base interactions energy: -231.654 where: short stacking energy: -103.117 Base-Backbone interact. energy: -0.873 local terms energy: -92.376566 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -25.366 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -314.117091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.117091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.117091 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.789 local terms energy: -88.108796 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -305.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.066239 (E_RNA) where: Base-Base interactions energy: -214.697 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.162 local terms energy: -90.206943 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -232.292276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.292276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.292276 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -79.000 Base-Backbone interact. energy: -0.002 local terms energy: -85.931120 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -23.407 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -104.051843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.051843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051843 (E_RNA) where: Base-Base interactions energy: -50.037 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.157 local terms energy: -53.857878 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -5.277 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -110.552080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.552080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.552080 (E_RNA) where: Base-Base interactions energy: -53.095 where: short stacking energy: -32.240 Base-Backbone interact. energy: 0.190 local terms energy: -57.647045 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -111.990208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.990208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.990208 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -43.531 Base-Backbone interact. energy: 0.961 local terms energy: -57.819637 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -93.574104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.574104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.574104 (E_RNA) where: Base-Base interactions energy: -36.831 where: short stacking energy: -28.476 Base-Backbone interact. energy: -0.152 local terms energy: -56.590953 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -327.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.616529 (E_RNA) where: Base-Base interactions energy: -234.296 where: short stacking energy: -99.725 Base-Backbone interact. energy: 1.456 local terms energy: -94.776167 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -322.651863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.651863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.651863 (E_RNA) where: Base-Base interactions energy: -226.876 where: short stacking energy: -87.869 Base-Backbone interact. energy: 0.274 local terms energy: -96.048956 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -319.801297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.801297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.801297 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -90.042 Base-Backbone interact. energy: -0.001 local terms energy: -97.986783 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -315.423970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.423970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.423970 (E_RNA) where: Base-Base interactions energy: -226.587 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.004 local terms energy: -88.832753 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -25.693 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -309.876741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.876741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.876741 (E_RNA) where: Base-Base interactions energy: -216.281 where: short stacking energy: -88.347 Base-Backbone interact. energy: 0.111 local terms energy: -93.706216 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -240.593117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.593117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.593117 (E_RNA) where: Base-Base interactions energy: -150.401 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.017 local terms energy: -90.175693 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -24.471 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: 66 Temperature: 1.200000 Total energy: -117.888559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.888559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.888559 (E_RNA) where: Base-Base interactions energy: -61.530 where: short stacking energy: -35.253 Base-Backbone interact. energy: -1.339 local terms energy: -55.018885 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -106.622072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.622072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.622072 (E_RNA) where: Base-Base interactions energy: -36.621 where: short stacking energy: -34.344 Base-Backbone interact. energy: -0.240 local terms energy: -69.760992 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -93.399108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.399108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.399108 (E_RNA) where: Base-Base interactions energy: -30.539 where: short stacking energy: -29.951 Base-Backbone interact. energy: -0.987 local terms energy: -61.873114 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -107.537549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.537549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.537549 (E_RNA) where: Base-Base interactions energy: -52.536 where: short stacking energy: -36.758 Base-Backbone interact. energy: -0.155 local terms energy: -54.846321 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -320.087439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.087439 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -87.357 Base-Backbone interact. energy: -0.077 local terms energy: -97.201386 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -25.810 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -326.260851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.260851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.260851 (E_RNA) where: Base-Base interactions energy: -225.326 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.002 local terms energy: -100.932933 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -16.886 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -320.764571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.764571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.764571 (E_RNA) where: Base-Base interactions energy: -225.495 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.187 local terms energy: -95.082894 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -322.981377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.981377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.981377 (E_RNA) where: Base-Base interactions energy: -224.838 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.026 local terms energy: -98.117346 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -25.340 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -312.985104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.985104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.985104 (E_RNA) where: Base-Base interactions energy: -219.145 where: short stacking energy: -94.178 Base-Backbone interact. energy: -0.634 local terms energy: -93.206243 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -232.104844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.104844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.104844 (E_RNA) where: Base-Base interactions energy: -142.075 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.021 local terms energy: -90.008918 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -12.700 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -160.660113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.660113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.660113 (E_RNA) where: Base-Base interactions energy: -101.207 where: short stacking energy: -34.119 Base-Backbone interact. energy: -0.199 local terms energy: -59.254187 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -9.747 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -102.440715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.440715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.440715 (E_RNA) where: Base-Base interactions energy: -42.563 where: short stacking energy: -38.870 Base-Backbone interact. energy: 0.852 local terms energy: -60.729873 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -103.544505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.544505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.544505 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.080 local terms energy: -56.043548 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -85.122472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.122472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.122472 (E_RNA) where: Base-Base interactions energy: -34.145 where: short stacking energy: -32.552 Base-Backbone interact. energy: 0.196 local terms energy: -51.173738 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -331.948724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.948724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.948724 (E_RNA) where: Base-Base interactions energy: -232.005 where: short stacking energy: -91.474 Base-Backbone interact. energy: -0.009 local terms energy: -99.935008 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -26.340 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: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -325.473612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.473612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.473612 (E_RNA) where: Base-Base interactions energy: -227.731 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.444 local terms energy: -97.298425 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -15.713 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -319.152918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.152918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.152918 (E_RNA) where: Base-Base interactions energy: -221.294 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.012 local terms energy: -97.847093 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -315.800940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.800940 (E_RNA) where: Base-Base interactions energy: -223.312 where: short stacking energy: -91.902 Base-Backbone interact. energy: 0.945 local terms energy: -93.433850 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -315.783776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.783776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.783776 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -95.229 Base-Backbone interact. energy: -0.238 local terms energy: -96.386056 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -231.798030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.798030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.798030 (E_RNA) where: Base-Base interactions energy: -145.224 where: short stacking energy: -76.685 Base-Backbone interact. energy: -0.136 local terms energy: -86.437853 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -120.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.387975 (E_RNA) where: Base-Base interactions energy: -64.191 where: short stacking energy: -42.221 Base-Backbone interact. energy: 0.392 local terms energy: -56.589557 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -102.668327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.668327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.668327 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -28.571 Base-Backbone interact. energy: -0.528 local terms energy: -53.390624 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -2.022 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -101.196798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.196798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196798 (E_RNA) where: Base-Base interactions energy: -34.281 where: short stacking energy: -32.629 Base-Backbone interact. energy: -0.251 local terms energy: -66.665229 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -96.639230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.639230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.639230 (E_RNA) where: Base-Base interactions energy: -40.700 where: short stacking energy: -33.303 Base-Backbone interact. energy: -0.354 local terms energy: -55.584528 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -329.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.909203 (E_RNA) where: Base-Base interactions energy: -232.349 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.004 local terms energy: -97.556150 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -26.841 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -324.011302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.011302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.011302 (E_RNA) where: Base-Base interactions energy: -216.933 where: short stacking energy: -93.844 Base-Backbone interact. energy: -0.753 local terms energy: -106.325425 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -313.954829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.954829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.954829 (E_RNA) where: Base-Base interactions energy: -219.205 where: short stacking energy: -87.034 Base-Backbone interact. energy: -0.107 local terms energy: -94.643396 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -22.072 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -316.889027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.889027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.889027 (E_RNA) where: Base-Base interactions energy: -225.211 where: short stacking energy: -88.944 Base-Backbone interact. energy: -0.149 local terms energy: -91.529058 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -17.164 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -309.825202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.825202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.825202 (E_RNA) where: Base-Base interactions energy: -222.105 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.027 local terms energy: -87.693351 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -238.890650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.890650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.890650 (E_RNA) where: Base-Base interactions energy: -146.198 where: short stacking energy: -83.100 Base-Backbone interact. energy: -1.129 local terms energy: -91.563413 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -149.768455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.768455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.768455 (E_RNA) where: Base-Base interactions energy: -84.391 where: short stacking energy: -43.968 Base-Backbone interact. energy: -0.377 local terms energy: -65.000505 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -0.049 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -107.857854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.857854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857854 (E_RNA) where: Base-Base interactions energy: -52.279 where: short stacking energy: -29.048 Base-Backbone interact. energy: -0.633 local terms energy: -54.945814 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -107.070482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.070482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.070482 (E_RNA) where: Base-Base interactions energy: -42.043 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.028 local terms energy: -64.998652 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -102.398206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.398206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.398206 (E_RNA) where: Base-Base interactions energy: -29.083 where: short stacking energy: -24.707 Base-Backbone interact. energy: -0.161 local terms energy: -73.154034 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -5.292 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -326.319415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.319415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.319415 (E_RNA) where: Base-Base interactions energy: -224.176 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.871 local terms energy: -101.272840 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -28.842 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -321.744086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.744086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.744086 (E_RNA) where: Base-Base interactions energy: -215.380 where: short stacking energy: -86.986 Base-Backbone interact. energy: -0.144 local terms energy: -106.220690 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -326.943933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.943933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.943933 (E_RNA) where: Base-Base interactions energy: -227.587 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.004 local terms energy: -99.352627 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -30.020 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -315.122714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.122714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.122714 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -95.188 Base-Backbone interact. energy: -0.029 local terms energy: -95.109944 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -318.383334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.383334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.383334 (E_RNA) where: Base-Base interactions energy: -222.150 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.603 local terms energy: -95.630433 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -23.643 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -223.458291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.458291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.458291 (E_RNA) where: Base-Base interactions energy: -141.457 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.111 local terms energy: -81.890862 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.405 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -165.844488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.844488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.844488 (E_RNA) where: Base-Base interactions energy: -99.861 where: short stacking energy: -44.997 Base-Backbone interact. energy: -1.240 local terms energy: -64.743543 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -5.593 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -131.925626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.925626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.925626 (E_RNA) where: Base-Base interactions energy: -67.528 where: short stacking energy: -39.728 Base-Backbone interact. energy: 0.533 local terms energy: -64.930347 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -7.695 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -94.025554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.025554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.025554 (E_RNA) where: Base-Base interactions energy: -39.598 where: short stacking energy: -33.213 Base-Backbone interact. energy: -0.208 local terms energy: -54.219167 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -97.576194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.576194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.576194 (E_RNA) where: Base-Base interactions energy: -43.797 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.042 local terms energy: -53.736919 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: -0.043 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -330.533675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.533675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.533675 (E_RNA) where: Base-Base interactions energy: -230.369 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.002 local terms energy: -100.162787 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -17.515 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: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -343.252442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.252442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.252442 (E_RNA) where: Base-Base interactions energy: -241.857 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.395 local terms energy: -101.000309 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -326.568790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.568790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568790 (E_RNA) where: Base-Base interactions energy: -228.591 where: short stacking energy: -99.873 Base-Backbone interact. energy: -0.042 local terms energy: -97.936364 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -313.432745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.432745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.432745 (E_RNA) where: Base-Base interactions energy: -221.441 where: short stacking energy: -86.127 Base-Backbone interact. energy: -0.202 local terms energy: -91.789395 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -23.219 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -303.970652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.970652 (E_RNA) where: Base-Base interactions energy: -212.378 where: short stacking energy: -77.891 Base-Backbone interact. energy: -0.149 local terms energy: -91.443414 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -224.469575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.469575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.469575 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.095 local terms energy: -80.462358 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -19.470 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -189.971451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.971451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.971451 (E_RNA) where: Base-Base interactions energy: -127.480 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.428 local terms energy: -62.063615 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -9.862 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -110.956050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.956050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.956050 (E_RNA) where: Base-Base interactions energy: -51.171 where: short stacking energy: -47.996 Base-Backbone interact. energy: -0.454 local terms energy: -59.331341 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.477 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: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -112.073281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.073281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.073281 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -43.623 Base-Backbone interact. energy: -0.058 local terms energy: -65.031741 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -95.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.108647 (E_RNA) where: Base-Base interactions energy: -41.205 where: short stacking energy: -37.498 Base-Backbone interact. energy: -0.251 local terms energy: -53.652658 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -332.738873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.738873 (E_RNA) where: Base-Base interactions energy: -240.647 where: short stacking energy: -92.335 Base-Backbone interact. energy: -0.082 local terms energy: -92.009778 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -319.998996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.998996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.998996 (E_RNA) where: Base-Base interactions energy: -218.507 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.016 local terms energy: -101.476360 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -25.503 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -329.028399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.028399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.028399 (E_RNA) where: Base-Base interactions energy: -228.371 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.338 local terms energy: -100.318770 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -309.830680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.830680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.830680 (E_RNA) where: Base-Base interactions energy: -216.844 where: short stacking energy: -94.989 Base-Backbone interact. energy: -0.108 local terms energy: -92.879291 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -303.650866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.650866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.650866 (E_RNA) where: Base-Base interactions energy: -215.199 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.075 local terms energy: -88.376992 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -227.657355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.657355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.657355 (E_RNA) where: Base-Base interactions energy: -143.659 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.128 local terms energy: -83.870684 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -213.084888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.084888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.084888 (E_RNA) where: Base-Base interactions energy: -144.034 where: short stacking energy: -62.735 Base-Backbone interact. energy: -1.057 local terms energy: -67.994417 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.369 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -113.929010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.929010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.929010 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -35.001 Base-Backbone interact. energy: 3.875 local terms energy: -58.193126 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -96.068044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.068044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.068044 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -26.847 Base-Backbone interact. energy: -0.171 local terms energy: -63.300180 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -8.366 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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -104.399065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.399065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.399065 (E_RNA) where: Base-Base interactions energy: -37.510 where: short stacking energy: -25.063 Base-Backbone interact. energy: -0.150 local terms energy: -66.738492 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -6.310 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -337.009193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.009193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.009193 (E_RNA) where: Base-Base interactions energy: -235.884 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.128 local terms energy: -100.997368 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -28.926 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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -324.599631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.599631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599631 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.852 local terms energy: -99.823661 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -322.761360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.761360 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.043 local terms energy: -96.928910 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -304.517643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.517643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.517643 (E_RNA) where: Base-Base interactions energy: -219.852 where: short stacking energy: -90.012 Base-Backbone interact. energy: -0.238 local terms energy: -84.427577 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -319.281127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.281127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.281127 (E_RNA) where: Base-Base interactions energy: -227.949 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.029 local terms energy: -91.302845 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -213.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.562485 (E_RNA) where: Base-Base interactions energy: -130.013 where: short stacking energy: -56.233 Base-Backbone interact. energy: -0.032 local terms energy: -83.517685 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -178.730527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.730527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.730527 (E_RNA) where: Base-Base interactions energy: -102.104 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.005 local terms energy: -76.621719 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -109.252214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.252214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.252214 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.324 local terms energy: -66.867248 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -108.625334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.625334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.625334 (E_RNA) where: Base-Base interactions energy: -52.808 where: short stacking energy: -41.093 Base-Backbone interact. energy: 1.423 local terms energy: -57.240938 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -95.553133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.553133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.553133 (E_RNA) where: Base-Base interactions energy: -35.534 where: short stacking energy: -16.395 Base-Backbone interact. energy: -0.256 local terms energy: -59.763460 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -337.822681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.822681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.822681 (E_RNA) where: Base-Base interactions energy: -239.917 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.695 local terms energy: -97.211130 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.696 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -332.525256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.525256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.525256 (E_RNA) where: Base-Base interactions energy: -231.879 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.486 local terms energy: -100.159845 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -27.244 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -316.190108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.190108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.190108 (E_RNA) where: Base-Base interactions energy: -219.567 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.142 local terms energy: -96.480865 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -21.790 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -309.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.647941 (E_RNA) where: Base-Base interactions energy: -216.149 where: short stacking energy: -103.778 Base-Backbone interact. energy: -0.100 local terms energy: -93.399324 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -314.853660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.853660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.853660 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.149 local terms energy: -90.952761 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -25.899 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -240.743979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.743979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743979 (E_RNA) where: Base-Base interactions energy: -145.475 where: short stacking energy: -62.245 Base-Backbone interact. energy: -0.685 local terms energy: -94.583979 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -164.021772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.021772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.021772 (E_RNA) where: Base-Base interactions energy: -90.558 where: short stacking energy: -43.891 Base-Backbone interact. energy: -0.048 local terms energy: -73.416520 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -113.057998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.057998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.057998 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -41.031 Base-Backbone interact. energy: -0.203 local terms energy: -66.569557 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -108.112367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.112367 (E_RNA) where: Base-Base interactions energy: -56.717 where: short stacking energy: -30.545 Base-Backbone interact. energy: -0.159 local terms energy: -51.235690 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -96.750344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.750344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.750344 (E_RNA) where: Base-Base interactions energy: -30.486 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.084 local terms energy: -66.180526 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -336.888170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.888170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.888170 (E_RNA) where: Base-Base interactions energy: -239.653 where: short stacking energy: -90.788 Base-Backbone interact. energy: -0.041 local terms energy: -97.193913 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -26.308 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -317.802362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.802362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.802362 (E_RNA) where: Base-Base interactions energy: -215.632 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.055 local terms energy: -102.115344 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -325.380614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.380614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.380614 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.006 local terms energy: -91.552342 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -330.697215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697215 (E_RNA) where: Base-Base interactions energy: -227.748 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.127 local terms energy: -102.821586 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -312.202848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.202848 (E_RNA) where: Base-Base interactions energy: -209.435 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.009 local terms energy: -102.758746 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -286.021919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021919 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.004 local terms energy: -82.033598 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -18.466 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -166.144843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.144843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.144843 (E_RNA) where: Base-Base interactions energy: -92.621 where: short stacking energy: -56.971 Base-Backbone interact. energy: -0.116 local terms energy: -73.407771 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -148.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.248504 (E_RNA) where: Base-Base interactions energy: -74.242 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.411 local terms energy: -73.594954 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -7.576 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: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -102.358723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.358723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.358723 (E_RNA) where: Base-Base interactions energy: -31.810 where: short stacking energy: -29.902 Base-Backbone interact. energy: 1.088 local terms energy: -71.636972 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -99.302450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.302450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.302450 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.092 local terms energy: -60.874756 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -320.475781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.475781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.475781 (E_RNA) where: Base-Base interactions energy: -222.521 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.544 local terms energy: -97.410854 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -332.829328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.829328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.829328 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.230 local terms energy: -98.770163 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -319.793917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.793917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.793917 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -91.190 Base-Backbone interact. energy: -0.617 local terms energy: -93.000615 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -314.696028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.696028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.696028 (E_RNA) where: Base-Base interactions energy: -220.185 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.613 local terms energy: -93.898535 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -27.801 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -314.924328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.924328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.924328 (E_RNA) where: Base-Base interactions energy: -214.538 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.314 local terms energy: -100.072146 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -21.455 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: 76 Temperature: 1.150000 Total energy: -308.134545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.134545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.134545 (E_RNA) where: Base-Base interactions energy: -218.389 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.358 local terms energy: -89.386778 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -25.158 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -118.804247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.804247 (E_RNA) where: Base-Base interactions energy: -62.996 where: short stacking energy: -32.509 Base-Backbone interact. energy: -0.448 local terms energy: -55.360158 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: 0.796 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -157.673163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.673163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.673163 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -39.337 Base-Backbone interact. energy: -0.219 local terms energy: -68.385895 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -94.494573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.494573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.494573 (E_RNA) where: Base-Base interactions energy: -29.387 where: short stacking energy: -28.067 Base-Backbone interact. energy: -0.366 local terms energy: -64.741289 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -112.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.355001 (E_RNA) where: Base-Base interactions energy: -41.851 where: short stacking energy: -29.446 Base-Backbone interact. energy: 1.451 local terms energy: -71.955235 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -331.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.344488 (E_RNA) where: Base-Base interactions energy: -233.039 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.654 local terms energy: -97.651505 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -20.735 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -329.171475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171475 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -92.193 Base-Backbone interact. energy: -1.026 local terms energy: -100.246626 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -304.639908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.639908 (E_RNA) where: Base-Base interactions energy: -211.614 where: short stacking energy: -92.410 Base-Backbone interact. energy: -0.571 local terms energy: -92.455714 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -322.392584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.392584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.392584 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.245 local terms energy: -90.295127 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -322.870046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.870046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.870046 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.232 local terms energy: -98.754863 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -308.816177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.816177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.816177 (E_RNA) where: Base-Base interactions energy: -215.786 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.699 local terms energy: -92.331425 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -25.729 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -119.132557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.132557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.132557 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -30.302 Base-Backbone interact. energy: -0.501 local terms energy: -58.855236 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -163.744824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.744824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.744824 (E_RNA) where: Base-Base interactions energy: -82.858 where: short stacking energy: -46.697 Base-Backbone interact. energy: -1.362 local terms energy: -79.525127 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -10.998 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: 77 Temperature: 1.300000 Total energy: -99.346424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.346424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.346424 (E_RNA) where: Base-Base interactions energy: -38.679 where: short stacking energy: -32.304 Base-Backbone interact. energy: -0.793 local terms energy: -59.874247 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -6.307 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: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -91.126837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.126837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.126837 (E_RNA) where: Base-Base interactions energy: -42.418 where: short stacking energy: -33.112 Base-Backbone interact. energy: -0.492 local terms energy: -48.217577 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -328.865439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.865439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.865439 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -95.982 Base-Backbone interact. energy: 0.523 local terms energy: -95.533885 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -322.469731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.469731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.469731 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.132 local terms energy: -91.870157 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -24.391 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: 78 Temperature: 1.000000 Total energy: -321.117407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.117407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.117407 (E_RNA) where: Base-Base interactions energy: -224.127 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.396 local terms energy: -96.594646 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -320.807547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.807547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.807547 (E_RNA) where: Base-Base interactions energy: -230.015 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.003 local terms energy: -90.789069 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -308.565059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.565059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.565059 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.055 local terms energy: -86.971738 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -302.533310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.533310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.533310 (E_RNA) where: Base-Base interactions energy: -210.322 where: short stacking energy: -81.491 Base-Backbone interact. energy: 0.695 local terms energy: -92.905786 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -185.439976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.439976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.439976 (E_RNA) where: Base-Base interactions energy: -106.432 where: short stacking energy: -57.155 Base-Backbone interact. energy: 0.544 local terms energy: -79.552148 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -113.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.347239 (E_RNA) where: Base-Base interactions energy: -41.144 where: short stacking energy: -27.864 Base-Backbone interact. energy: -0.168 local terms energy: -72.035772 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -4.175 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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -107.602334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.602334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.602334 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -35.626 Base-Backbone interact. energy: -2.252 local terms energy: -60.165592 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -96.459364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.459364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.459364 (E_RNA) where: Base-Base interactions energy: -45.455 where: short stacking energy: -21.696 Base-Backbone interact. energy: 0.233 local terms energy: -51.237592 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: 5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -335.846480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.846480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.846480 (E_RNA) where: Base-Base interactions energy: -231.781 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.019 local terms energy: -104.046421 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -322.743088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.743088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.743088 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.046 local terms energy: -105.499371 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -31.029 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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -318.208632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.208632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.208632 (E_RNA) where: Base-Base interactions energy: -220.688 where: short stacking energy: -87.879 Base-Backbone interact. energy: -0.104 local terms energy: -97.416377 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -314.337527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.337527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.337527 (E_RNA) where: Base-Base interactions energy: -219.156 where: short stacking energy: -96.537 Base-Backbone interact. energy: -0.135 local terms energy: -95.046549 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -27.107 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -305.755242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.755242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.755242 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.008 local terms energy: -85.211451 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -24.186 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: 79 Temperature: 1.150000 Total energy: -311.003180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.003180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.003180 (E_RNA) where: Base-Base interactions energy: -212.881 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.436 local terms energy: -97.685322 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -169.955560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.955560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.955560 (E_RNA) where: Base-Base interactions energy: -109.911 where: short stacking energy: -55.554 Base-Backbone interact. energy: -1.256 local terms energy: -58.788133 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -6.226 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -106.846720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.846720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.846720 (E_RNA) where: Base-Base interactions energy: -40.666 where: short stacking energy: -37.640 Base-Backbone interact. energy: 1.192 local terms energy: -67.373058 where: bonds (distance) C4'-P energy: -8.725 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -5.580 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -114.465683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.465683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.465683 (E_RNA) where: Base-Base interactions energy: -58.799 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.233 local terms energy: -55.433891 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -108.367189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.367189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.367189 (E_RNA) where: Base-Base interactions energy: -34.406 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.268 local terms energy: -73.692761 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -13.395 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: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -326.802426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.802426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.802426 (E_RNA) where: Base-Base interactions energy: -232.934 where: short stacking energy: -89.744 Base-Backbone interact. energy: 0.157 local terms energy: -94.024709 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.967 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -318.712706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.712706 (E_RNA) where: Base-Base interactions energy: -224.703 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.118 local terms energy: -93.890764 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -322.273796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.273796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.273796 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.043 local terms energy: -97.112441 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -28.975 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -317.868724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.868724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.868724 (E_RNA) where: Base-Base interactions energy: -219.327 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.130 local terms energy: -98.411544 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -315.058035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.058035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.058035 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -95.930 Base-Backbone interact. energy: -0.643 local terms energy: -90.281245 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -302.363868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.363868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363868 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -85.099 Base-Backbone interact. energy: 0.303 local terms energy: -98.307012 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -184.928849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.928849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.928849 (E_RNA) where: Base-Base interactions energy: -118.939 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.135 local terms energy: -65.855177 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -97.742018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.742018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.742018 (E_RNA) where: Base-Base interactions energy: -32.735 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.071 local terms energy: -64.936563 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -5.509 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: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -110.405744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.405744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.405744 (E_RNA) where: Base-Base interactions energy: -45.945 where: short stacking energy: -41.892 Base-Backbone interact. energy: 0.843 local terms energy: -65.304665 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -3.468 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -100.688831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.688831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.688831 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.012 local terms energy: -62.534803 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -329.557353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.557353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.557353 (E_RNA) where: Base-Base interactions energy: -230.791 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.048 local terms energy: -98.718284 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -27.897 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -317.408451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.408451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408451 (E_RNA) where: Base-Base interactions energy: -223.873 where: short stacking energy: -92.436 Base-Backbone interact. energy: 0.072 local terms energy: -93.608115 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -317.715635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.715635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.715635 (E_RNA) where: Base-Base interactions energy: -219.743 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.030 local terms energy: -97.943338 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -313.481320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.481320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.481320 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -95.971 Base-Backbone interact. energy: -0.005 local terms energy: -95.725811 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.476 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -309.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.333844 (E_RNA) where: Base-Base interactions energy: -218.919 where: short stacking energy: -90.936 Base-Backbone interact. energy: -0.064 local terms energy: -90.350589 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -297.732917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.732917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.732917 (E_RNA) where: Base-Base interactions energy: -206.447 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.118 local terms energy: -91.167155 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -163.837700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.837700 (E_RNA) where: Base-Base interactions energy: -97.576 where: short stacking energy: -49.241 Base-Backbone interact. energy: -0.944 local terms energy: -65.318523 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -114.163748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.163748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.163748 (E_RNA) where: Base-Base interactions energy: -50.427 where: short stacking energy: -41.435 Base-Backbone interact. energy: 1.382 local terms energy: -65.119502 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -98.507617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.507617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.507617 (E_RNA) where: Base-Base interactions energy: -39.894 where: short stacking energy: -31.686 Base-Backbone interact. energy: -0.166 local terms energy: -58.448246 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -88.960370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.960370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.960370 (E_RNA) where: Base-Base interactions energy: -29.462 where: short stacking energy: -28.226 Base-Backbone interact. energy: 0.472 local terms energy: -59.970606 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -4.749 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -334.548117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.548117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.548117 (E_RNA) where: Base-Base interactions energy: -230.930 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.144 local terms energy: -103.473742 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -23.185 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -321.458832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.458832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.458832 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.122 local terms energy: -98.418699 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -330.421176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.421176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.421176 (E_RNA) where: Base-Base interactions energy: -231.736 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.072 local terms energy: -98.613400 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -316.482760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.482760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.482760 (E_RNA) where: Base-Base interactions energy: -217.641 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.979 local terms energy: -97.862758 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -27.963 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -318.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956064 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.027 local terms energy: -88.804329 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -292.340037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.340037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.340037 (E_RNA) where: Base-Base interactions energy: -204.904 where: short stacking energy: -87.560 Base-Backbone interact. energy: -0.445 local terms energy: -86.991174 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -163.653173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.653173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.653173 (E_RNA) where: Base-Base interactions energy: -100.454 where: short stacking energy: -46.301 Base-Backbone interact. energy: -0.800 local terms energy: -62.399067 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -109.333414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.333414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.333414 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.317 local terms energy: -72.541451 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -92.127634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.127634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.127634 (E_RNA) where: Base-Base interactions energy: -33.273 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.259 local terms energy: -58.595042 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -92.553837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.553837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.553837 (E_RNA) where: Base-Base interactions energy: -37.352 where: short stacking energy: -24.286 Base-Backbone interact. energy: -0.522 local terms energy: -54.679794 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -326.990511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.990511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.990511 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.003 local terms energy: -95.281529 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -329.518942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.518942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.518942 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.004 local terms energy: -99.933282 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -25.727 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -321.870607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.870607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.870607 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -92.074 Base-Backbone interact. energy: 0.205 local terms energy: -99.238101 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -323.214065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214065 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.099 local terms energy: -96.766881 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -26.983 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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -300.446153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.446153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.446153 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.815 local terms energy: -90.417712 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -292.016559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.016559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.016559 (E_RNA) where: Base-Base interactions energy: -202.181 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.009 local terms energy: -89.826138 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -20.924 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: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -175.587209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.587209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.587209 (E_RNA) where: Base-Base interactions energy: -101.023 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.223 local terms energy: -74.341299 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -103.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.582003 (E_RNA) where: Base-Base interactions energy: -39.531 where: short stacking energy: -39.531 Base-Backbone interact. energy: 0.151 local terms energy: -64.201544 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -4.263 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -91.620494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.620494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.620494 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -35.577 Base-Backbone interact. energy: -0.320 local terms energy: -55.723270 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -91.593333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.593333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.593333 (E_RNA) where: Base-Base interactions energy: -35.278 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.763 local terms energy: -55.552561 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -3.630 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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -330.523869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.523869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.523869 (E_RNA) where: Base-Base interactions energy: -231.758 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.287 local terms energy: -98.479272 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -333.384455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384455 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.147 local terms energy: -98.382306 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -322.189637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.189637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.189637 (E_RNA) where: Base-Base interactions energy: -224.704 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.001 local terms energy: -97.484522 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -311.847939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.847939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.847939 (E_RNA) where: Base-Base interactions energy: -228.791 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.104 local terms energy: -82.953529 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -309.976738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.976738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.976738 (E_RNA) where: Base-Base interactions energy: -214.459 where: short stacking energy: -90.558 Base-Backbone interact. energy: -1.207 local terms energy: -94.310740 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -284.040973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.040973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.040973 (E_RNA) where: Base-Base interactions energy: -199.173 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.644 local terms energy: -84.224617 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -187.092862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.092862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.092862 (E_RNA) where: Base-Base interactions energy: -106.569 where: short stacking energy: -57.867 Base-Backbone interact. energy: -0.431 local terms energy: -80.092361 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -21.292 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -105.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.471782 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -35.424 Base-Backbone interact. energy: -0.181 local terms energy: -66.193202 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -109.032600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.032600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.032600 (E_RNA) where: Base-Base interactions energy: -65.389 where: short stacking energy: -23.274 Base-Backbone interact. energy: -0.563 local terms energy: -43.080248 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: 0.811 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -110.727743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.727743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.727743 (E_RNA) where: Base-Base interactions energy: -50.621 where: short stacking energy: -50.621 Base-Backbone interact. energy: 0.401 local terms energy: -60.506989 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -329.717181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.717181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.717181 (E_RNA) where: Base-Base interactions energy: -231.678 where: short stacking energy: -97.747 Base-Backbone interact. energy: -0.205 local terms energy: -97.833477 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -24.628 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -325.674672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.674672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.674672 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -86.850 Base-Backbone interact. energy: -0.256 local terms energy: -95.003582 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -311.831270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.831270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.831270 (E_RNA) where: Base-Base interactions energy: -219.471 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.685 local terms energy: -91.674917 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -323.783978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.783978 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.296 local terms energy: -100.561485 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -284.735235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.735235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.735235 (E_RNA) where: Base-Base interactions energy: -199.082 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.080 local terms energy: -85.573471 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -290.129309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.129309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.129309 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.234 local terms energy: -88.960173 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -201.790294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.790294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.790294 (E_RNA) where: Base-Base interactions energy: -123.647 where: short stacking energy: -63.262 Base-Backbone interact. energy: -1.130 local terms energy: -77.013656 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -17.042 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -103.496455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.496455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.496455 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -42.170 Base-Backbone interact. energy: -0.047 local terms energy: -60.853485 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -5.582 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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -107.980665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.980665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.980665 (E_RNA) where: Base-Base interactions energy: -40.326 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.142 local terms energy: -67.512584 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -102.332469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.332469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.332469 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.265 local terms energy: -61.378553 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -331.884579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.884579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.884579 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -91.837 Base-Backbone interact. energy: -0.695 local terms energy: -98.478013 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -26.352 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -324.216830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.216830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.216830 (E_RNA) where: Base-Base interactions energy: -235.022 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.040 local terms energy: -89.154614 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -338.533556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.533556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.533556 (E_RNA) where: Base-Base interactions energy: -229.843 where: short stacking energy: -99.087 Base-Backbone interact. energy: -2.069 local terms energy: -106.621687 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -30.935 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -307.852727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.852727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.852727 (E_RNA) where: Base-Base interactions energy: -214.471 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.055 local terms energy: -93.326503 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -25.196 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -306.547113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.547113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.547113 (E_RNA) where: Base-Base interactions energy: -208.258 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.163 local terms energy: -98.125743 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -274.632035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.632035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632035 (E_RNA) where: Base-Base interactions energy: -187.637 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.416 local terms energy: -86.578978 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -154.524360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.524360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.524360 (E_RNA) where: Base-Base interactions energy: -84.473 where: short stacking energy: -48.481 Base-Backbone interact. energy: -1.353 local terms energy: -68.699159 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -10.113 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -103.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.102324 (E_RNA) where: Base-Base interactions energy: -38.677 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.128 local terms energy: -64.297268 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -100.298640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.298640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.298640 (E_RNA) where: Base-Base interactions energy: -38.404 where: short stacking energy: -38.404 Base-Backbone interact. energy: -0.466 local terms energy: -61.429140 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -97.722828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.722828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.722828 (E_RNA) where: Base-Base interactions energy: -32.142 where: short stacking energy: -31.888 Base-Backbone interact. energy: -0.212 local terms energy: -65.368704 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -335.185803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.185803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.185803 (E_RNA) where: Base-Base interactions energy: -231.338 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.153 local terms energy: -103.694349 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -324.979460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.979460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.979460 (E_RNA) where: Base-Base interactions energy: -224.959 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.096 local terms energy: -99.924536 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -327.141902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.141902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.141902 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -100.690 Base-Backbone interact. energy: 0.244 local terms energy: -101.394956 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -28.370 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -315.848555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.848555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.848555 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -94.520 Base-Backbone interact. energy: 0.839 local terms energy: -98.353906 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -315.129224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.129224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.129224 (E_RNA) where: Base-Base interactions energy: -207.612 where: short stacking energy: -83.672 Base-Backbone interact. energy: -0.004 local terms energy: -107.513007 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -26.007 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -292.559954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.559954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.559954 (E_RNA) where: Base-Base interactions energy: -209.235 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.103 local terms energy: -83.222085 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -150.724906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.724906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.724906 (E_RNA) where: Base-Base interactions energy: -85.996 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.394 local terms energy: -64.335056 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -5.332 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -166.335062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.335062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.335062 (E_RNA) where: Base-Base interactions energy: -101.328 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.093 local terms energy: -64.913642 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -98.191274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.191274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.191274 (E_RNA) where: Base-Base interactions energy: -35.043 where: short stacking energy: -31.128 Base-Backbone interact. energy: -0.160 local terms energy: -62.988514 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -1.105 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -102.568781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.568781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.568781 (E_RNA) where: Base-Base interactions energy: -41.397 where: short stacking energy: -22.541 Base-Backbone interact. energy: -0.081 local terms energy: -61.090261 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -334.729626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.729626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.729626 (E_RNA) where: Base-Base interactions energy: -234.726 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.655 local terms energy: -99.348558 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -14.099 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -326.475946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.475946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475946 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.005 local terms energy: -101.346306 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -15.212 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -321.224934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.224934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.224934 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.041 local terms energy: -100.118796 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -28.581 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: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -321.798589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.798589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.798589 (E_RNA) where: Base-Base interactions energy: -224.988 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.002 local terms energy: -96.808540 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -305.059812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.059812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.059812 (E_RNA) where: Base-Base interactions energy: -214.336 where: short stacking energy: -95.729 Base-Backbone interact. energy: -0.194 local terms energy: -90.529376 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -307.408184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.408184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408184 (E_RNA) where: Base-Base interactions energy: -219.934 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.686 local terms energy: -86.787773 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -12.473 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: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -121.254610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.254610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.254610 (E_RNA) where: Base-Base interactions energy: -64.943 where: short stacking energy: -28.589 Base-Backbone interact. energy: 0.280 local terms energy: -56.591593 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: 3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -172.788042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.788042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.788042 (E_RNA) where: Base-Base interactions energy: -93.693 where: short stacking energy: -38.285 Base-Backbone interact. energy: -1.480 local terms energy: -77.615674 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -10.102 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -99.727131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.727131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.727131 (E_RNA) where: Base-Base interactions energy: -57.564 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.416 local terms energy: -41.747283 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -4.978 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: 2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -106.286406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.286406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286406 (E_RNA) where: Base-Base interactions energy: -57.720 where: short stacking energy: -31.966 Base-Backbone interact. energy: 0.045 local terms energy: -48.611503 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -323.716885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.716885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.716885 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.039 local terms energy: -91.622915 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -322.826981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.826981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.826981 (E_RNA) where: Base-Base interactions energy: -218.760 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.335 local terms energy: -103.732010 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -324.966704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.966704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.966704 (E_RNA) where: Base-Base interactions energy: -216.913 where: short stacking energy: -97.390 Base-Backbone interact. energy: -0.054 local terms energy: -108.000354 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -318.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.019008 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.007 local terms energy: -95.077507 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -309.196973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196973 (E_RNA) where: Base-Base interactions energy: -221.222 where: short stacking energy: -87.719 Base-Backbone interact. energy: 0.057 local terms energy: -88.032080 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -296.916538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.916538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.916538 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.008 local terms energy: -83.053866 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -23.783 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -106.930339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.930339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.930339 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -36.831 Base-Backbone interact. energy: -0.385 local terms energy: -60.656079 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -142.053358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.053358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.053358 (E_RNA) where: Base-Base interactions energy: -87.475 where: short stacking energy: -37.764 Base-Backbone interact. energy: -0.026 local terms energy: -54.551645 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -115.908805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.908805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.908805 (E_RNA) where: Base-Base interactions energy: -53.340 where: short stacking energy: -30.565 Base-Backbone interact. energy: 0.916 local terms energy: -63.484553 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -94.203410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.203410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.203410 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.097 local terms energy: -53.814186 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -3.177 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: 90 Temperature: 0.900000 Total energy: -327.197702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.197702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.197702 (E_RNA) where: Base-Base interactions energy: -225.840 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.767 local terms energy: -100.590376 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -330.669372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.669372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669372 (E_RNA) where: Base-Base interactions energy: -229.093 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.000 local terms energy: -101.576329 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -30.664 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: 90 Temperature: 1.000000 Total energy: -325.700455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.700455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.700455 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.725 local terms energy: -79.759270 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -313.640227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.640227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.640227 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -91.875 Base-Backbone interact. energy: 0.161 local terms energy: -94.404886 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -300.367103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.367103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.367103 (E_RNA) where: Base-Base interactions energy: -220.441 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.160 local terms energy: -79.766207 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -18.712 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: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -315.459871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.459871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.459871 (E_RNA) where: Base-Base interactions energy: -222.209 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.013 local terms energy: -93.237251 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -27.454 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -113.128101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.128101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.128101 (E_RNA) where: Base-Base interactions energy: -57.723 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.665 local terms energy: -54.739533 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -110.545865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.545865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.545865 (E_RNA) where: Base-Base interactions energy: -37.647 where: short stacking energy: -28.519 Base-Backbone interact. energy: -1.687 local terms energy: -71.212258 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -94.824726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.824726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.824726 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.138 local terms energy: -58.289886 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -103.483683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.483683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.483683 (E_RNA) where: Base-Base interactions energy: -35.062 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.123 local terms energy: -68.298701 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -328.576325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576325 (E_RNA) where: Base-Base interactions energy: -232.427 where: short stacking energy: -93.827 Base-Backbone interact. energy: -0.658 local terms energy: -95.490886 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -338.941407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.941407 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.020 local terms energy: -90.127301 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -324.715431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.715431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.715431 (E_RNA) where: Base-Base interactions energy: -222.384 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.013 local terms energy: -102.318736 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -316.177388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.177388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.177388 (E_RNA) where: Base-Base interactions energy: -220.606 where: short stacking energy: -83.794 Base-Backbone interact. energy: -0.094 local terms energy: -95.476703 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -28.409 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -302.380883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.380883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380883 (E_RNA) where: Base-Base interactions energy: -209.490 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.141 local terms energy: -92.750576 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -24.705 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: 91 Temperature: 1.150000 Total energy: -311.066987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066987 (E_RNA) where: Base-Base interactions energy: -211.926 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.012 local terms energy: -99.128453 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -160.410937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.410937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.410937 (E_RNA) where: Base-Base interactions energy: -86.193 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.169 local terms energy: -74.048681 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -100.110591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.110591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.110591 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -28.455 Base-Backbone interact. energy: 1.160 local terms energy: -67.743935 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -95.273166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.273166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.273166 (E_RNA) where: Base-Base interactions energy: -36.318 where: short stacking energy: -34.004 Base-Backbone interact. energy: -1.515 local terms energy: -57.440312 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -95.413444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.413444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.413444 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -32.010 Base-Backbone interact. energy: 0.857 local terms energy: -57.360860 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -338.867625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.867625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.867625 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.228 local terms energy: -100.020092 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -324.649278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.649278 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.001 local terms energy: -100.303999 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -31.779 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -320.792606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.792606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.792606 (E_RNA) where: Base-Base interactions energy: -223.876 where: short stacking energy: -91.302 Base-Backbone interact. energy: -1.072 local terms energy: -95.844324 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -29.520 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -315.285557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.285557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.285557 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -91.412 Base-Backbone interact. energy: -0.109 local terms energy: -90.624903 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -308.701275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.701275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.701275 (E_RNA) where: Base-Base interactions energy: -215.802 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.007 local terms energy: -92.891928 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -299.930696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.930696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.930696 (E_RNA) where: Base-Base interactions energy: -212.154 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.091 local terms energy: -87.685601 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -25.710 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -198.908125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.908125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.908125 (E_RNA) where: Base-Base interactions energy: -117.584 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.417 local terms energy: -80.907596 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -13.491 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -118.311776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.311776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.311776 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.071 local terms energy: -74.405060 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -104.860339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.860339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.860339 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -23.479 Base-Backbone interact. energy: 0.743 local terms energy: -65.380501 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -92.919114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.919114 (E_RNA) where: Base-Base interactions energy: -28.950 where: short stacking energy: -28.950 Base-Backbone interact. energy: -0.017 local terms energy: -63.952047 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -337.467321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.467321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467321 (E_RNA) where: Base-Base interactions energy: -239.290 where: short stacking energy: -89.607 Base-Backbone interact. energy: 0.197 local terms energy: -98.374171 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -321.965545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.965545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.965545 (E_RNA) where: Base-Base interactions energy: -219.922 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.299 local terms energy: -101.744241 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -318.752333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.752333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752333 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.255 local terms energy: -90.341658 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -320.182386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.182386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.182386 (E_RNA) where: Base-Base interactions energy: -225.246 where: short stacking energy: -99.831 Base-Backbone interact. energy: -0.018 local terms energy: -94.918955 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -27.064 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -316.161715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.161715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.161715 (E_RNA) where: Base-Base interactions energy: -223.283 where: short stacking energy: -82.021 Base-Backbone interact. energy: -0.149 local terms energy: -92.729676 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -289.237426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.237426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.237426 (E_RNA) where: Base-Base interactions energy: -198.854 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.089 local terms energy: -90.294334 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -21.675 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -159.499794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.499794 (E_RNA) where: Base-Base interactions energy: -88.151 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.101 local terms energy: -71.248094 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -3.875 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -114.514016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.514016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.514016 (E_RNA) where: Base-Base interactions energy: -42.763 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.423 local terms energy: -71.328568 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -10.426 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -92.827384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.827384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.827384 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -20.882 Base-Backbone interact. energy: -1.144 local terms energy: -51.056810 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -98.127188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.127188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.127188 (E_RNA) where: Base-Base interactions energy: -51.372 where: short stacking energy: -26.163 Base-Backbone interact. energy: -0.053 local terms energy: -46.701696 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: 3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -331.086804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.086804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.086804 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.519 local terms energy: -105.028806 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -332.289666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.289666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.289666 (E_RNA) where: Base-Base interactions energy: -236.775 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.196 local terms energy: -95.318342 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -314.446685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.446685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.446685 (E_RNA) where: Base-Base interactions energy: -211.634 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.007 local terms energy: -102.804985 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -28.124 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -306.214487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.214487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.214487 (E_RNA) where: Base-Base interactions energy: -209.940 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.008 local terms energy: -96.265809 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -22.484 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -312.075589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.075589 (E_RNA) where: Base-Base interactions energy: -221.374 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.043 local terms energy: -90.658667 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -10.711 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -292.523195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.523195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523195 (E_RNA) where: Base-Base interactions energy: -209.231 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.048 local terms energy: -83.244486 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -139.594849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.594849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.594849 (E_RNA) where: Base-Base interactions energy: -73.633 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.193 local terms energy: -65.769414 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -108.762192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.762192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.762192 (E_RNA) where: Base-Base interactions energy: -55.485 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.260 local terms energy: -53.017091 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -98.318885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.318885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.318885 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -36.116 Base-Backbone interact. energy: -0.146 local terms energy: -56.963461 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -97.896777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.896777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.896777 (E_RNA) where: Base-Base interactions energy: -43.269 where: short stacking energy: -35.793 Base-Backbone interact. energy: -0.157 local terms energy: -54.470474 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -338.363493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.363493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.363493 (E_RNA) where: Base-Base interactions energy: -244.109 where: short stacking energy: -94.081 Base-Backbone interact. energy: 0.237 local terms energy: -94.492379 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -27.712 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -318.855164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.855164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.855164 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.164 local terms energy: -100.086444 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -312.836679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.836679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836679 (E_RNA) where: Base-Base interactions energy: -218.440 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.004 local terms energy: -94.392812 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -313.410146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.410146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.410146 (E_RNA) where: Base-Base interactions energy: -215.103 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.190 local terms energy: -98.116972 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -20.334 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: 95 Temperature: 1.100000 Total energy: -300.174095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.174095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.174095 (E_RNA) where: Base-Base interactions energy: -212.953 where: short stacking energy: -82.397 Base-Backbone interact. energy: -0.147 local terms energy: -87.074832 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -305.660028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.660028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.660028 (E_RNA) where: Base-Base interactions energy: -214.379 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.139 local terms energy: -91.141952 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -177.942805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.942805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.942805 (E_RNA) where: Base-Base interactions energy: -123.803 where: short stacking energy: -49.407 Base-Backbone interact. energy: -0.065 local terms energy: -54.075154 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -105.677589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.677589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.677589 (E_RNA) where: Base-Base interactions energy: -35.583 where: short stacking energy: -35.181 Base-Backbone interact. energy: 0.201 local terms energy: -70.296054 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -108.173832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.173832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.173832 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.001 local terms energy: -66.770803 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -84.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.603042 (E_RNA) where: Base-Base interactions energy: -35.906 where: short stacking energy: -32.610 Base-Backbone interact. energy: -0.394 local terms energy: -48.303804 where: bonds (distance) C4'-P energy: -8.001 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -331.579435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.579435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.579435 (E_RNA) where: Base-Base interactions energy: -223.408 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.075 local terms energy: -108.095893 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -324.174948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.174948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.174948 (E_RNA) where: Base-Base interactions energy: -222.648 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.014 local terms energy: -101.513235 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -313.884567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.884567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.884567 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.417 local terms energy: -103.291053 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -312.038701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.038701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.038701 (E_RNA) where: Base-Base interactions energy: -214.092 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.361 local terms energy: -97.584827 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -308.309227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.309227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.309227 (E_RNA) where: Base-Base interactions energy: -212.369 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.009 local terms energy: -95.931134 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -17.879 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -300.074561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.074561 (E_RNA) where: Base-Base interactions energy: -209.658 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.013 local terms energy: -90.403625 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -113.796283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.796283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.796283 (E_RNA) where: Base-Base interactions energy: -52.625 where: short stacking energy: -27.500 Base-Backbone interact. energy: -0.412 local terms energy: -60.759891 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -102.415775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.415775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.415775 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -39.088 Base-Backbone interact. energy: 0.124 local terms energy: -58.636065 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -99.053885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.053885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.053885 (E_RNA) where: Base-Base interactions energy: -38.484 where: short stacking energy: -26.237 Base-Backbone interact. energy: -0.087 local terms energy: -60.483259 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: 1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -100.924267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.924267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.924267 (E_RNA) where: Base-Base interactions energy: -48.926 where: short stacking energy: -20.925 Base-Backbone interact. energy: -0.443 local terms energy: -51.554449 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -0.086 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -337.722066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.722066 (E_RNA) where: Base-Base interactions energy: -230.169 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.001 local terms energy: -107.552296 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -30.458 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -327.749977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.749977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.749977 (E_RNA) where: Base-Base interactions energy: -238.086 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.580 local terms energy: -89.084374 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -24.782 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -318.816571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.816571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.816571 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -93.927 Base-Backbone interact. energy: 1.594 local terms energy: -105.443732 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -301.876452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.876452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.876452 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.389 local terms energy: -100.193943 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -300.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.383805 (E_RNA) where: Base-Base interactions energy: -202.891 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.099 local terms energy: -97.393957 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -25.633 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -304.067729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.067729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.067729 (E_RNA) where: Base-Base interactions energy: -217.834 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.111 local terms energy: -86.122792 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -118.775931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.775931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.775931 (E_RNA) where: Base-Base interactions energy: -57.802 where: short stacking energy: -39.123 Base-Backbone interact. energy: -0.604 local terms energy: -60.369575 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -155.746795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.746795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.746795 (E_RNA) where: Base-Base interactions energy: -91.497 where: short stacking energy: -45.982 Base-Backbone interact. energy: -1.578 local terms energy: -62.671471 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -102.384693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.384693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.384693 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -31.754 Base-Backbone interact. energy: -2.000 local terms energy: -55.077916 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -88.566279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.566279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.566279 (E_RNA) where: Base-Base interactions energy: -31.666 where: short stacking energy: -31.454 Base-Backbone interact. energy: -0.374 local terms energy: -56.526146 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -6.362 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -328.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.325765 (E_RNA) where: Base-Base interactions energy: -228.478 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.120 local terms energy: -99.727707 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -323.094162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.094162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094162 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.049 local terms energy: -100.936428 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -317.192125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192125 (E_RNA) where: Base-Base interactions energy: -222.602 where: short stacking energy: -91.183 Base-Backbone interact. energy: -0.211 local terms energy: -94.378866 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -320.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.484816 (E_RNA) where: Base-Base interactions energy: -216.912 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.023 local terms energy: -103.550617 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -308.283954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.283954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.283954 (E_RNA) where: Base-Base interactions energy: -216.446 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.404 local terms energy: -91.433847 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -23.100 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -302.991816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.991816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.991816 (E_RNA) where: Base-Base interactions energy: -222.625 where: short stacking energy: -85.874 Base-Backbone interact. energy: -0.725 local terms energy: -79.641885 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -21.424 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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -107.773220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.773220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.773220 (E_RNA) where: Base-Base interactions energy: -45.756 where: short stacking energy: -39.010 Base-Backbone interact. energy: -0.043 local terms energy: -61.974212 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -106.233795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.233795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.233795 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -26.425 Base-Backbone interact. energy: -0.075 local terms energy: -64.447650 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -4.644 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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -107.370336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.370336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.370336 (E_RNA) where: Base-Base interactions energy: -51.784 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.235 local terms energy: -55.351545 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -4.740 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -90.951216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.951216 (E_RNA) where: Base-Base interactions energy: -37.255 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.153 local terms energy: -53.543234 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -329.856721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.856721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.856721 (E_RNA) where: Base-Base interactions energy: -229.422 where: short stacking energy: -84.479 Base-Backbone interact. energy: -2.268 local terms energy: -98.166873 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -320.548357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.548357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.548357 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.351 local terms energy: -92.784152 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -28.322 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -323.224760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.224760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.224760 (E_RNA) where: Base-Base interactions energy: -220.379 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.238 local terms energy: -102.608155 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -317.389346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.389346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.389346 (E_RNA) where: Base-Base interactions energy: -218.276 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.001 local terms energy: -99.112157 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -305.305287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.305287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.305287 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -93.295 Base-Backbone interact. energy: -0.009 local terms energy: -92.789578 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -296.428296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.428296 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -85.940 Base-Backbone interact. energy: -0.002 local terms energy: -90.219991 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -26.358 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -114.795806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.795806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.795806 (E_RNA) where: Base-Base interactions energy: -41.491 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.048 local terms energy: -73.256208 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -104.404354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.404354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.404354 (E_RNA) where: Base-Base interactions energy: -36.654 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.217 local terms energy: -67.534343 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -94.480868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.480868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.480868 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.425 local terms energy: -60.652387 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -107.482724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.482724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.482724 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -22.010 Base-Backbone interact. energy: 1.084 local terms energy: -62.818076 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: 3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -329.892746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.892746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.892746 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.002 local terms energy: -98.709694 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -27.980 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -324.302351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.302351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.302351 (E_RNA) where: Base-Base interactions energy: -225.389 where: short stacking energy: -85.230 Base-Backbone interact. energy: -2.445 local terms energy: -96.468413 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -324.685864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.685864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.685864 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.002 local terms energy: -92.809302 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -26.644 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -314.824530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.824530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.824530 (E_RNA) where: Base-Base interactions energy: -226.549 where: short stacking energy: -95.809 Base-Backbone interact. energy: -0.051 local terms energy: -88.224191 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -14.627 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -296.878937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.878937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.878937 (E_RNA) where: Base-Base interactions energy: -200.062 where: short stacking energy: -82.881 Base-Backbone interact. energy: -0.079 local terms energy: -96.738331 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -16.310 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -300.556169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.556169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.556169 (E_RNA) where: Base-Base interactions energy: -211.776 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.007 local terms energy: -88.773907 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -25.407 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -155.665819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.665819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.665819 (E_RNA) where: Base-Base interactions energy: -89.458 where: short stacking energy: -37.123 Base-Backbone interact. energy: -0.729 local terms energy: -65.479200 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -111.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.199685 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.301 local terms energy: -57.846592 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -102.022952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.022952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.022952 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.396 local terms energy: -55.910636 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -6.424 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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -92.526417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526417 (E_RNA) where: Base-Base interactions energy: -43.628 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.112 local terms energy: -48.786239 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -5.523 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: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -321.405267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.405267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.405267 (E_RNA) where: Base-Base interactions energy: -221.588 where: short stacking energy: -90.222 Base-Backbone interact. energy: -0.354 local terms energy: -99.463654 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -333.903224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.903224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.903224 (E_RNA) where: Base-Base interactions energy: -231.995 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.190 local terms energy: -101.717674 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -324.769875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.769875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.769875 (E_RNA) where: Base-Base interactions energy: -226.058 where: short stacking energy: -99.558 Base-Backbone interact. energy: -0.014 local terms energy: -98.697027 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -303.914110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.914110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.914110 (E_RNA) where: Base-Base interactions energy: -204.522 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.008 local terms energy: -99.384706 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -318.699225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.699225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.699225 (E_RNA) where: Base-Base interactions energy: -227.446 where: short stacking energy: -96.549 Base-Backbone interact. energy: 0.764 local terms energy: -92.016955 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -314.902702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.902702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.902702 (E_RNA) where: Base-Base interactions energy: -220.267 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.157 local terms energy: -94.479270 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -187.670311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.670311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.670311 (E_RNA) where: Base-Base interactions energy: -109.613 where: short stacking energy: -53.764 Base-Backbone interact. energy: -0.227 local terms energy: -77.829525 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -15.626 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -135.647438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.647438 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -44.975 Base-Backbone interact. energy: -0.391 local terms energy: -72.077716 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -92.349356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.349356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.349356 (E_RNA) where: Base-Base interactions energy: -30.251 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.170 local terms energy: -61.929014 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: 0.208 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -109.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.541222 (E_RNA) where: Base-Base interactions energy: -57.145 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.554 local terms energy: -51.842181 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -329.231481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.231481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.231481 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.025 local terms energy: -97.278070 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -326.656789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.656789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656789 (E_RNA) where: Base-Base interactions energy: -227.360 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.489 local terms energy: -98.807685 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -331.092310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.092310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092310 (E_RNA) where: Base-Base interactions energy: -239.829 where: short stacking energy: -88.566 Base-Backbone interact. energy: 0.343 local terms energy: -91.605937 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -23.631 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: 102 Temperature: 1.050000 Total energy: -316.084953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.084953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.084953 (E_RNA) where: Base-Base interactions energy: -216.826 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.018 local terms energy: -99.241128 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -28.216 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -316.528237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.528237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.528237 (E_RNA) where: Base-Base interactions energy: -218.625 where: short stacking energy: -89.998 Base-Backbone interact. energy: -0.011 local terms energy: -97.891419 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -309.202456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.202456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.202456 (E_RNA) where: Base-Base interactions energy: -212.133 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.144 local terms energy: -96.924908 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -23.255 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -226.386134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.386134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.386134 (E_RNA) where: Base-Base interactions energy: -163.147 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.983 local terms energy: -62.255680 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -152.174133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.174133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.174133 (E_RNA) where: Base-Base interactions energy: -77.385 where: short stacking energy: -51.815 Base-Backbone interact. energy: -0.088 local terms energy: -74.701128 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -108.894349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.894349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894349 (E_RNA) where: Base-Base interactions energy: -50.085 where: short stacking energy: -36.659 Base-Backbone interact. energy: 0.800 local terms energy: -59.610253 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -88.913575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.913575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.913575 (E_RNA) where: Base-Base interactions energy: -29.201 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.184 local terms energy: -59.528234 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -325.810117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.810117 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -94.710 Base-Backbone interact. energy: -0.001 local terms energy: -101.008202 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -331.148176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.148176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.148176 (E_RNA) where: Base-Base interactions energy: -228.538 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.095 local terms energy: -102.515682 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -333.624270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.624270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.624270 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -100.996 Base-Backbone interact. energy: -1.403 local terms energy: -103.123192 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -316.029456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.029456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.029456 (E_RNA) where: Base-Base interactions energy: -214.117 where: short stacking energy: -90.889 Base-Backbone interact. energy: -0.243 local terms energy: -101.669225 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -317.654128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.654128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.654128 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.346 local terms energy: -93.200243 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.253 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -282.773465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.773465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.773465 (E_RNA) where: Base-Base interactions energy: -190.575 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.136 local terms energy: -92.061953 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -308.151025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.151025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.151025 (E_RNA) where: Base-Base interactions energy: -214.352 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.328 local terms energy: -93.471194 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -105.826079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.826079 (E_RNA) where: Base-Base interactions energy: -35.159 where: short stacking energy: -33.773 Base-Backbone interact. energy: -0.098 local terms energy: -70.568567 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -95.458015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.458015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.458015 (E_RNA) where: Base-Base interactions energy: -33.120 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.173 local terms energy: -62.165868 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -94.610974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.610974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.610974 (E_RNA) where: Base-Base interactions energy: -28.920 where: short stacking energy: -21.182 Base-Backbone interact. energy: -0.149 local terms energy: -65.541984 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: 0.263 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -323.223067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.223067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.223067 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.122 local terms energy: -95.898211 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -334.665283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.665283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.665283 (E_RNA) where: Base-Base interactions energy: -233.193 where: short stacking energy: -90.655 Base-Backbone interact. energy: -0.450 local terms energy: -101.022502 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -321.644582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644582 (E_RNA) where: Base-Base interactions energy: -222.916 where: short stacking energy: -92.648 Base-Backbone interact. energy: 1.128 local terms energy: -99.857505 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -313.127210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.127210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.127210 (E_RNA) where: Base-Base interactions energy: -214.703 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.576 local terms energy: -97.848367 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -287.749054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.749054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.749054 (E_RNA) where: Base-Base interactions energy: -202.314 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.122 local terms energy: -85.313136 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -20.709 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -304.782697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.782697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.782697 (E_RNA) where: Base-Base interactions energy: -213.173 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.002 local terms energy: -91.608153 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -288.566243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.566243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.566243 (E_RNA) where: Base-Base interactions energy: -201.396 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.082 local terms energy: -87.087530 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -107.779481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.779481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.779481 (E_RNA) where: Base-Base interactions energy: -48.997 where: short stacking energy: -48.582 Base-Backbone interact. energy: -0.260 local terms energy: -58.522106 where: bonds (distance) C4'-P energy: -6.536 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -9.310 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -87.228003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.228003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.228003 (E_RNA) where: Base-Base interactions energy: -35.178 where: short stacking energy: -31.066 Base-Backbone interact. energy: -0.373 local terms energy: -51.676478 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: 1.180 tors. eta vs tors. theta energy: 2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -101.397179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.397179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.397179 (E_RNA) where: Base-Base interactions energy: -38.156 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.205 local terms energy: -63.036678 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -333.574303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.574303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.574303 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.611 local terms energy: -91.364328 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -321.357636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.357636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.357636 (E_RNA) where: Base-Base interactions energy: -226.203 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.102 local terms energy: -95.053206 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -25.701 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -335.913392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.913392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.913392 (E_RNA) where: Base-Base interactions energy: -236.317 where: short stacking energy: -89.629 Base-Backbone interact. energy: -0.935 local terms energy: -98.661758 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -305.957219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.957219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.957219 (E_RNA) where: Base-Base interactions energy: -209.561 where: short stacking energy: -77.823 Base-Backbone interact. energy: 1.403 local terms energy: -97.799999 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -306.066210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.066210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.066210 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -91.456 Base-Backbone interact. energy: 0.069 local terms energy: -85.765714 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -300.016473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.016473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.016473 (E_RNA) where: Base-Base interactions energy: -211.481 where: short stacking energy: -87.913 Base-Backbone interact. energy: -0.251 local terms energy: -88.283876 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -290.240645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.240645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.240645 (E_RNA) where: Base-Base interactions energy: -209.359 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.754 local terms energy: -80.127991 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -120.872818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.872818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.872818 (E_RNA) where: Base-Base interactions energy: -63.272 where: short stacking energy: -27.236 Base-Backbone interact. energy: -0.785 local terms energy: -56.815220 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -15.312 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -100.133308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.133308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.133308 (E_RNA) where: Base-Base interactions energy: -34.707 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.205 local terms energy: -65.221542 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -90.306221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.306221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.306221 (E_RNA) where: Base-Base interactions energy: -36.536 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.143 local terms energy: -53.627579 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -328.496549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.496549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.496549 (E_RNA) where: Base-Base interactions energy: -231.925 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.012 local terms energy: -96.559281 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -311.981085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.981085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.981085 (E_RNA) where: Base-Base interactions energy: -213.156 where: short stacking energy: -85.015 Base-Backbone interact. energy: -0.693 local terms energy: -98.132199 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -24.552 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -319.543160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.543160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.543160 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -94.249 Base-Backbone interact. energy: -0.006 local terms energy: -101.074963 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -324.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.364211 (E_RNA) where: Base-Base interactions energy: -239.397 where: short stacking energy: -91.208 Base-Backbone interact. energy: 0.487 local terms energy: -85.454627 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -304.027499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.027499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.027499 (E_RNA) where: Base-Base interactions energy: -214.216 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.008 local terms energy: -89.803844 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -309.687366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.687366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.687366 (E_RNA) where: Base-Base interactions energy: -218.593 where: short stacking energy: -89.952 Base-Backbone interact. energy: 0.777 local terms energy: -91.870698 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -25.620 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: 106 Temperature: 1.200000 Total energy: -293.067166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.067166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.067166 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -79.522 Base-Backbone interact. energy: -0.623 local terms energy: -86.957977 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -115.480709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.480709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.480709 (E_RNA) where: Base-Base interactions energy: -47.278 where: short stacking energy: -31.672 Base-Backbone interact. energy: -1.387 local terms energy: -66.815213 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -8.800 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -113.955661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.955661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.955661 (E_RNA) where: Base-Base interactions energy: -47.915 where: short stacking energy: -31.309 Base-Backbone interact. energy: 0.449 local terms energy: -66.490102 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -93.868617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.868617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.868617 (E_RNA) where: Base-Base interactions energy: -36.991 where: short stacking energy: -25.042 Base-Backbone interact. energy: -0.062 local terms energy: -56.815088 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -2.205 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: 107 Temperature: 0.900000 Total energy: -329.635576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.635576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.635576 (E_RNA) where: Base-Base interactions energy: -229.750 where: short stacking energy: -95.641 Base-Backbone interact. energy: -0.009 local terms energy: -99.876176 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -28.395 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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -320.182040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.182040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.182040 (E_RNA) where: Base-Base interactions energy: -218.902 where: short stacking energy: -94.518 Base-Backbone interact. energy: -0.035 local terms energy: -101.245404 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -27.739 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -319.890439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.890439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890439 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -94.674 Base-Backbone interact. energy: -0.110 local terms energy: -91.713615 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -313.042950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.042950 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.171 local terms energy: -93.880663 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -296.696015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.696015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.696015 (E_RNA) where: Base-Base interactions energy: -207.542 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.802 local terms energy: -88.351996 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -296.439947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.439947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.439947 (E_RNA) where: Base-Base interactions energy: -199.424 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.121 local terms energy: -96.895532 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -26.101 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -307.152375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.152375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.152375 (E_RNA) where: Base-Base interactions energy: -216.069 where: short stacking energy: -89.913 Base-Backbone interact. energy: 0.052 local terms energy: -91.136246 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.276 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -98.768864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.768864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.768864 (E_RNA) where: Base-Base interactions energy: -41.046 where: short stacking energy: -28.940 Base-Backbone interact. energy: -0.412 local terms energy: -57.311349 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -110.351857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.351857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.351857 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -36.585 Base-Backbone interact. energy: -0.368 local terms energy: -53.651419 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -3.841 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -87.859202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.859202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.859202 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -31.975 Base-Backbone interact. energy: -0.600 local terms energy: -51.682679 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -322.433720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.433720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.433720 (E_RNA) where: Base-Base interactions energy: -219.860 where: short stacking energy: -92.169 Base-Backbone interact. energy: -0.610 local terms energy: -101.963626 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -327.584361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.584361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.584361 (E_RNA) where: Base-Base interactions energy: -222.462 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.098 local terms energy: -105.024661 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -315.238119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.238119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.238119 (E_RNA) where: Base-Base interactions energy: -216.747 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.065 local terms energy: -98.425869 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -25.052 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -306.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.342964 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.460 local terms energy: -95.957112 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -25.073 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: 108 Temperature: 1.100000 Total energy: -314.710524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.710524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.710524 (E_RNA) where: Base-Base interactions energy: -229.079 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.113 local terms energy: -85.518297 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -278.693782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.693782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.693782 (E_RNA) where: Base-Base interactions energy: -194.958 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.111 local terms energy: -83.624748 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -23.413 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -276.121783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.121783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.121783 (E_RNA) where: Base-Base interactions energy: -193.189 where: short stacking energy: -74.556 Base-Backbone interact. energy: -1.190 local terms energy: -81.742757 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -107.016475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.016475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.016475 (E_RNA) where: Base-Base interactions energy: -40.926 where: short stacking energy: -40.926 Base-Backbone interact. energy: -0.658 local terms energy: -65.432853 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -106.167278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167278 (E_RNA) where: Base-Base interactions energy: -44.434 where: short stacking energy: -44.434 Base-Backbone interact. energy: 2.122 local terms energy: -63.855492 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -87.753068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.753068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.753068 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -27.880 Base-Backbone interact. energy: -1.207 local terms energy: -54.443762 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -7.580 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: 109 Temperature: 0.900000 Total energy: -330.779839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.779839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.779839 (E_RNA) where: Base-Base interactions energy: -224.274 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.159 local terms energy: -106.346424 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -327.841533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.841533 (E_RNA) where: Base-Base interactions energy: -231.002 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.010 local terms energy: -96.828788 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -23.132 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -331.778101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.778101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.778101 (E_RNA) where: Base-Base interactions energy: -233.552 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.469 local terms energy: -97.756862 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -315.493672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.493672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.493672 (E_RNA) where: Base-Base interactions energy: -229.758 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.592 local terms energy: -85.144188 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -19.560 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -292.314921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.314921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.314921 (E_RNA) where: Base-Base interactions energy: -204.373 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.136 local terms energy: -87.806174 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -22.019 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -296.531747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.531747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.531747 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.244 local terms energy: -90.868405 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -284.513475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.513475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.513475 (E_RNA) where: Base-Base interactions energy: -196.584 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.059 local terms energy: -87.870316 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -23.381 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -102.725522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.725522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.725522 (E_RNA) where: Base-Base interactions energy: -36.714 where: short stacking energy: -35.335 Base-Backbone interact. energy: 0.585 local terms energy: -66.596273 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -7.263 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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -103.006578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.006578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.006578 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -38.326 Base-Backbone interact. energy: 0.036 local terms energy: -64.717356 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -90.763558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.763558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.763558 (E_RNA) where: Base-Base interactions energy: -30.117 where: short stacking energy: -25.648 Base-Backbone interact. energy: -0.324 local terms energy: -60.322632 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -336.869907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.869907 (E_RNA) where: Base-Base interactions energy: -236.925 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.093 local terms energy: -99.851749 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -329.921322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.921322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.921322 (E_RNA) where: Base-Base interactions energy: -225.129 where: short stacking energy: -93.003 Base-Backbone interact. energy: -0.144 local terms energy: -104.648494 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -325.210820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.210820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.210820 (E_RNA) where: Base-Base interactions energy: -229.085 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.083 local terms energy: -96.042595 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -325.678265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.678265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.678265 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.366 local terms energy: -89.523080 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -22.070 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -284.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.032203 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.245 local terms energy: -93.450503 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -284.501200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.501200 (E_RNA) where: Base-Base interactions energy: -198.373 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.067 local terms energy: -86.061060 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -281.710564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.710564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.710564 (E_RNA) where: Base-Base interactions energy: -188.298 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.397 local terms energy: -93.015409 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -110.405964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.405964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.405964 (E_RNA) where: Base-Base interactions energy: -42.527 where: short stacking energy: -38.071 Base-Backbone interact. energy: -1.088 local terms energy: -66.790161 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -106.991830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.991830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.991830 (E_RNA) where: Base-Base interactions energy: -47.370 where: short stacking energy: -19.617 Base-Backbone interact. energy: -0.083 local terms energy: -59.539569 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -95.189804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.189804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.189804 (E_RNA) where: Base-Base interactions energy: -35.341 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.218 local terms energy: -59.630893 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -328.639047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.639047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.639047 (E_RNA) where: Base-Base interactions energy: -229.566 where: short stacking energy: -87.871 Base-Backbone interact. energy: -1.456 local terms energy: -97.616980 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -323.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.148000 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.155 local terms energy: -91.352283 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -315.789294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.789294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.789294 (E_RNA) where: Base-Base interactions energy: -224.109 where: short stacking energy: -84.758 Base-Backbone interact. energy: 0.625 local terms energy: -92.304927 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -24.569 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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -310.921750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.921750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.921750 (E_RNA) where: Base-Base interactions energy: -217.126 where: short stacking energy: -94.965 Base-Backbone interact. energy: -0.037 local terms energy: -93.758745 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -309.094581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.094581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.094581 (E_RNA) where: Base-Base interactions energy: -218.242 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.000 local terms energy: -90.852038 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -293.469277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.469277 (E_RNA) where: Base-Base interactions energy: -203.922 where: short stacking energy: -79.477 Base-Backbone interact. energy: 1.810 local terms energy: -91.357584 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -304.023374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.023374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.023374 (E_RNA) where: Base-Base interactions energy: -218.282 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.084 local terms energy: -85.657005 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -105.085270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.085270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.085270 (E_RNA) where: Base-Base interactions energy: -44.651 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.011 local terms energy: -60.423882 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -98.977542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.977542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.977542 (E_RNA) where: Base-Base interactions energy: -35.567 where: short stacking energy: -35.567 Base-Backbone interact. energy: -0.098 local terms energy: -63.311626 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -102.268104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.268104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.268104 (E_RNA) where: Base-Base interactions energy: -45.820 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.062 local terms energy: -56.386144 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -3.965 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -336.332267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.332267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.332267 (E_RNA) where: Base-Base interactions energy: -236.243 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.144 local terms energy: -99.945876 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -326.180036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.180036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.180036 (E_RNA) where: Base-Base interactions energy: -223.723 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.222 local terms energy: -102.235235 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -308.096300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.096300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.096300 (E_RNA) where: Base-Base interactions energy: -212.724 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.071 local terms energy: -95.302040 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -312.872418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.872418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.872418 (E_RNA) where: Base-Base interactions energy: -216.213 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.162 local terms energy: -96.497419 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -24.384 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -311.314820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.314820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.314820 (E_RNA) where: Base-Base interactions energy: -219.499 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.545 local terms energy: -91.271465 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -29.240 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -288.462294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.462294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.462294 (E_RNA) where: Base-Base interactions energy: -202.273 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.389 local terms energy: -85.800658 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -287.969885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.969885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.969885 (E_RNA) where: Base-Base interactions energy: -197.270 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.084 local terms energy: -90.615280 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -111.085777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.085777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.085777 (E_RNA) where: Base-Base interactions energy: -46.326 where: short stacking energy: -46.326 Base-Backbone interact. energy: -0.030 local terms energy: -64.729786 where: bonds (distance) C4'-P energy: -7.089 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -15.856 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -99.802981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.802981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.802981 (E_RNA) where: Base-Base interactions energy: -37.383 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.092 local terms energy: -62.328181 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -3.371 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -100.736467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.736467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.736467 (E_RNA) where: Base-Base interactions energy: -34.489 where: short stacking energy: -28.498 Base-Backbone interact. energy: -0.054 local terms energy: -66.193837 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -8.330 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -336.441008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.441008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.441008 (E_RNA) where: Base-Base interactions energy: -235.405 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.130 local terms energy: -100.905719 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -26.281 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -332.908929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.908929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.908929 (E_RNA) where: Base-Base interactions energy: -229.079 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.763 local terms energy: -103.067387 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -28.939 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -321.607402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.607402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.607402 (E_RNA) where: Base-Base interactions energy: -221.223 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.280 local terms energy: -100.104022 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.949 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: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -308.123159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.123159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.123159 (E_RNA) where: Base-Base interactions energy: -214.247 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.003 local terms energy: -93.872750 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -315.518058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.518058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.518058 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -97.301 Base-Backbone interact. energy: -0.910 local terms energy: -96.360953 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -29.361 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -304.434967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.434967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.434967 (E_RNA) where: Base-Base interactions energy: -215.130 where: short stacking energy: -87.169 Base-Backbone interact. energy: -0.242 local terms energy: -89.062328 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -282.548056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.548056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.548056 (E_RNA) where: Base-Base interactions energy: -188.114 where: short stacking energy: -73.002 Base-Backbone interact. energy: -0.428 local terms energy: -94.005567 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -18.679 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -104.098792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.098792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.098792 (E_RNA) where: Base-Base interactions energy: -50.694 where: short stacking energy: -31.718 Base-Backbone interact. energy: 0.641 local terms energy: -54.045797 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: 3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -93.453993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.453993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.453993 (E_RNA) where: Base-Base interactions energy: -35.539 where: short stacking energy: -28.421 Base-Backbone interact. energy: 0.094 local terms energy: -58.008318 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -87.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.581634 (E_RNA) where: Base-Base interactions energy: -33.175 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.121 local terms energy: -54.285590 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -336.260333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.260333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.260333 (E_RNA) where: Base-Base interactions energy: -230.989 where: short stacking energy: -101.360 Base-Backbone interact. energy: 0.327 local terms energy: -105.597951 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -328.071672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.071672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.071672 (E_RNA) where: Base-Base interactions energy: -232.467 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.283 local terms energy: -95.321466 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -27.772 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -316.405692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.405692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.405692 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.147 local terms energy: -92.124990 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -318.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.319055 (E_RNA) where: Base-Base interactions energy: -223.028 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.018 local terms energy: -95.273170 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -307.019782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.019782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.019782 (E_RNA) where: Base-Base interactions energy: -216.213 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.010 local terms energy: -90.796968 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -307.211751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.211751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.211751 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.002 local terms energy: -93.304662 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -276.431809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.431809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.431809 (E_RNA) where: Base-Base interactions energy: -186.568 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.456 local terms energy: -89.407668 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -119.916087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.916087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.916087 (E_RNA) where: Base-Base interactions energy: -56.827 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.212 local terms energy: -62.876731 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -97.338037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.338037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.338037 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -35.082 Base-Backbone interact. energy: -1.092 local terms energy: -60.664606 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -111.120740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.120740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.120740 (E_RNA) where: Base-Base interactions energy: -63.113 where: short stacking energy: -35.621 Base-Backbone interact. energy: -0.294 local terms energy: -47.713209 where: bonds (distance) C4'-P energy: -7.282 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -4.947 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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -329.980336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.980336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.980336 (E_RNA) where: Base-Base interactions energy: -228.291 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.047 local terms energy: -101.642654 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -26.240 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -317.889304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.889304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.889304 (E_RNA) where: Base-Base interactions energy: -217.999 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.002 local terms energy: -99.888704 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -316.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.527870 (E_RNA) where: Base-Base interactions energy: -226.929 where: short stacking energy: -97.620 Base-Backbone interact. energy: -1.288 local terms energy: -88.311146 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -312.011835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.011835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.011835 (E_RNA) where: Base-Base interactions energy: -225.007 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.317 local terms energy: -86.687980 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -19.858 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -296.002981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.002981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.002981 (E_RNA) where: Base-Base interactions energy: -208.289 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.623 local terms energy: -87.091097 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -25.806 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -293.113754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.113754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.113754 (E_RNA) where: Base-Base interactions energy: -212.154 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.021 local terms energy: -80.938741 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -297.679388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.679388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.679388 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.082 local terms energy: -91.115921 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -26.335 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -96.464284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.464284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.464284 (E_RNA) where: Base-Base interactions energy: -50.294 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.119 local terms energy: -46.052106 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -0.794 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -91.248321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.248321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.248321 (E_RNA) where: Base-Base interactions energy: -31.921 where: short stacking energy: -22.716 Base-Backbone interact. energy: 0.565 local terms energy: -59.892933 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -93.674506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.674506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.674506 (E_RNA) where: Base-Base interactions energy: -33.625 where: short stacking energy: -23.917 Base-Backbone interact. energy: -0.098 local terms energy: -59.951695 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -2.969 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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -330.880075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.880075 (E_RNA) where: Base-Base interactions energy: -223.704 where: short stacking energy: -94.495 Base-Backbone interact. energy: -0.002 local terms energy: -107.174372 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -30.954 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -340.595312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.595312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.595312 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -94.989 Base-Backbone interact. energy: -0.117 local terms energy: -96.279240 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -328.551808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.551808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.551808 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -84.557 Base-Backbone interact. energy: -0.293 local terms energy: -82.641028 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -315.667356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.667356 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -94.904 Base-Backbone interact. energy: -0.013 local terms energy: -93.708461 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -28.318 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: 116 Temperature: 1.100000 Total energy: -309.629172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.629172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.629172 (E_RNA) where: Base-Base interactions energy: -218.123 where: short stacking energy: -89.437 Base-Backbone interact. energy: -0.626 local terms energy: -90.879904 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -289.565561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.565561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.565561 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.224 local terms energy: -79.879365 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.783 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: 116 Temperature: 1.200000 Total energy: -298.744700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744700 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.014 local terms energy: -84.992252 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -25.860 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -101.642077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.642077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.642077 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -33.958 Base-Backbone interact. energy: -0.266 local terms energy: -66.306787 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -99.445840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.445840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.445840 (E_RNA) where: Base-Base interactions energy: -36.533 where: short stacking energy: -32.081 Base-Backbone interact. energy: -0.072 local terms energy: -62.841492 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -92.899997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.899997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.899997 (E_RNA) where: Base-Base interactions energy: -30.369 where: short stacking energy: -25.378 Base-Backbone interact. energy: 0.585 local terms energy: -63.115732 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -332.682450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.682450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.682450 (E_RNA) where: Base-Base interactions energy: -231.899 where: short stacking energy: -104.435 Base-Backbone interact. energy: -0.036 local terms energy: -100.747721 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.390 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: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -336.633114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.633114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.633114 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -92.180 Base-Backbone interact. energy: -0.073 local terms energy: -97.066691 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -322.181543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.181543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181543 (E_RNA) where: Base-Base interactions energy: -219.157 where: short stacking energy: -97.356 Base-Backbone interact. energy: -0.001 local terms energy: -103.023119 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -319.477656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.477656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.477656 (E_RNA) where: Base-Base interactions energy: -216.892 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.033 local terms energy: -102.552160 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -299.796512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.796512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.796512 (E_RNA) where: Base-Base interactions energy: -207.920 where: short stacking energy: -91.984 Base-Backbone interact. energy: -0.012 local terms energy: -91.863995 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -25.706 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -310.770845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.770845 (E_RNA) where: Base-Base interactions energy: -222.465 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.114 local terms energy: -88.191597 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -286.192935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.192935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.192935 (E_RNA) where: Base-Base interactions energy: -195.166 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.109 local terms energy: -90.917878 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -107.608715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.608715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.608715 (E_RNA) where: Base-Base interactions energy: -42.817 where: short stacking energy: -38.175 Base-Backbone interact. energy: -0.396 local terms energy: -64.395647 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -100.982281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.982281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.982281 (E_RNA) where: Base-Base interactions energy: -42.508 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.168 local terms energy: -58.306757 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -4.408 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -85.611945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.611945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.611945 (E_RNA) where: Base-Base interactions energy: -43.476 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.674 local terms energy: -41.461314 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -319.707932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.707932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.707932 (E_RNA) where: Base-Base interactions energy: -218.041 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.015 local terms energy: -101.651651 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -23.591 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -321.581104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.581104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.581104 (E_RNA) where: Base-Base interactions energy: -221.342 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.031 local terms energy: -100.207808 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -319.343919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.343919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.343919 (E_RNA) where: Base-Base interactions energy: -222.692 where: short stacking energy: -95.883 Base-Backbone interact. energy: -0.008 local terms energy: -96.643455 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -310.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.285816 (E_RNA) where: Base-Base interactions energy: -208.846 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.585 local terms energy: -100.854124 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -285.623158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.623158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.623158 (E_RNA) where: Base-Base interactions energy: -198.461 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.569 local terms energy: -86.593606 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -303.828158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.828158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.828158 (E_RNA) where: Base-Base interactions energy: -215.662 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.029 local terms energy: -88.137827 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -22.715 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -290.536335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.536335 (E_RNA) where: Base-Base interactions energy: -203.499 where: short stacking energy: -85.319 Base-Backbone interact. energy: 0.497 local terms energy: -87.533858 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -94.789163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.789163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.789163 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.213 local terms energy: -57.246326 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -109.832640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.832640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.832640 (E_RNA) where: Base-Base interactions energy: -42.400 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.197 local terms energy: -67.235226 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -90.614845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.614845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.614845 (E_RNA) where: Base-Base interactions energy: -30.157 where: short stacking energy: -30.157 Base-Backbone interact. energy: -0.104 local terms energy: -60.354036 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -325.826325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.826325 (E_RNA) where: Base-Base interactions energy: -229.086 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.131 local terms energy: -96.609820 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -320.305315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.305315 (E_RNA) where: Base-Base interactions energy: -220.333 where: short stacking energy: -85.340 Base-Backbone interact. energy: -0.475 local terms energy: -99.496843 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -312.227619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.227619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.227619 (E_RNA) where: Base-Base interactions energy: -215.108 where: short stacking energy: -86.753 Base-Backbone interact. energy: -0.483 local terms energy: -96.637013 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -307.216006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.216006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.216006 (E_RNA) where: Base-Base interactions energy: -216.650 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.106 local terms energy: -90.460018 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -304.151787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.151787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.151787 (E_RNA) where: Base-Base interactions energy: -214.194 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.028 local terms energy: -89.929874 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -24.992 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: 119 Temperature: 1.150000 Total energy: -308.498058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.498058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.498058 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.115 local terms energy: -94.021672 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -24.092 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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -300.440144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.440144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.440144 (E_RNA) where: Base-Base interactions energy: -210.972 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.306 local terms energy: -89.161608 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.172 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -108.769724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.769724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.769724 (E_RNA) where: Base-Base interactions energy: -39.488 where: short stacking energy: -37.379 Base-Backbone interact. energy: -0.354 local terms energy: -68.928134 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -7.042 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -98.945563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.945563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.945563 (E_RNA) where: Base-Base interactions energy: -45.539 where: short stacking energy: -34.429 Base-Backbone interact. energy: -1.342 local terms energy: -52.064134 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -5.954 flat angles P-C4'-P energy: -10.980 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -98.870324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.870324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.870324 (E_RNA) where: Base-Base interactions energy: -38.382 where: short stacking energy: -35.007 Base-Backbone interact. energy: 1.400 local terms energy: -61.887913 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -328.478340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.478340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.478340 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.001 local terms energy: -101.557881 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -28.676 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -327.070491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.070491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.070491 (E_RNA) where: Base-Base interactions energy: -228.642 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.633 local terms energy: -97.796297 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -28.528 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -312.134040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.134040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.134040 (E_RNA) where: Base-Base interactions energy: -214.970 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.178 local terms energy: -96.985809 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -314.154229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.154229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.154229 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.041 local terms energy: -92.050260 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -296.352909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.352909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352909 (E_RNA) where: Base-Base interactions energy: -209.521 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.340 local terms energy: -86.492202 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -297.972651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.972651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.972651 (E_RNA) where: Base-Base interactions energy: -211.655 where: short stacking energy: -85.740 Base-Backbone interact. energy: -0.360 local terms energy: -85.957769 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -297.558498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.558498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.558498 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.009 local terms energy: -86.870944 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -26.945 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: 120 Temperature: 1.250000 Total energy: -132.768976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.768976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.768976 (E_RNA) where: Base-Base interactions energy: -69.830 where: short stacking energy: -32.938 Base-Backbone interact. energy: -1.066 local terms energy: -61.872652 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -97.563332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.563332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.563332 (E_RNA) where: Base-Base interactions energy: -39.456 where: short stacking energy: -39.456 Base-Backbone interact. energy: -0.148 local terms energy: -57.958891 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -107.859687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859687 (E_RNA) where: Base-Base interactions energy: -40.465 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.119 local terms energy: -67.275269 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -4.204 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -330.548455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.548455 (E_RNA) where: Base-Base interactions energy: -228.231 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.184 local terms energy: -102.133872 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -322.752710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.752710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.752710 (E_RNA) where: Base-Base interactions energy: -222.503 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.001 local terms energy: -100.248977 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -310.636695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.636695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.636695 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.248 local terms energy: -87.171047 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -316.054865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.054865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.054865 (E_RNA) where: Base-Base interactions energy: -218.712 where: short stacking energy: -98.577 Base-Backbone interact. energy: -0.288 local terms energy: -97.054964 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -315.303742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303742 (E_RNA) where: Base-Base interactions energy: -226.801 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.005 local terms energy: -88.497479 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -301.793500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.793500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.793500 (E_RNA) where: Base-Base interactions energy: -209.291 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.075 local terms energy: -92.427717 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -284.623807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.623807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.623807 (E_RNA) where: Base-Base interactions energy: -189.758 where: short stacking energy: -82.845 Base-Backbone interact. energy: 0.267 local terms energy: -95.132353 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -97.395170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.395170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.395170 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.385 local terms energy: -58.834402 where: bonds (distance) C4'-P energy: -9.128 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -7.514 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -108.914159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.914159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.914159 (E_RNA) where: Base-Base interactions energy: -40.871 where: short stacking energy: -39.403 Base-Backbone interact. energy: -0.050 local terms energy: -67.993487 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -106.657662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.657662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.657662 (E_RNA) where: Base-Base interactions energy: -50.999 where: short stacking energy: -43.493 Base-Backbone interact. energy: -0.116 local terms energy: -55.543094 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -328.287889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.287889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.287889 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.051 local terms energy: -96.107808 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -28.304 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -328.604469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.604469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.604469 (E_RNA) where: Base-Base interactions energy: -226.290 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.006 local terms energy: -102.307550 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -311.683911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.683911 (E_RNA) where: Base-Base interactions energy: -216.537 where: short stacking energy: -88.264 Base-Backbone interact. energy: 0.531 local terms energy: -95.677480 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -298.098409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.098409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.098409 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.184 local terms energy: -92.467614 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -312.194609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.194609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.194609 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -93.751 Base-Backbone interact. energy: -0.371 local terms energy: -91.775296 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -304.328028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.328028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.328028 (E_RNA) where: Base-Base interactions energy: -210.371 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.070 local terms energy: -93.887772 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -272.296008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.296008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.296008 (E_RNA) where: Base-Base interactions energy: -187.273 where: short stacking energy: -74.919 Base-Backbone interact. energy: -0.251 local terms energy: -84.772406 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -21.227 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: 122 Temperature: 1.250000 Total energy: -106.064781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.064781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.064781 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -39.214 Base-Backbone interact. energy: -0.006 local terms energy: -66.844599 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -110.903918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.903918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.903918 (E_RNA) where: Base-Base interactions energy: -51.758 where: short stacking energy: -25.006 Base-Backbone interact. energy: -0.146 local terms energy: -59.000004 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -95.462357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.462357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.462357 (E_RNA) where: Base-Base interactions energy: -33.131 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.179 local terms energy: -62.152955 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -330.423166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.423166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.423166 (E_RNA) where: Base-Base interactions energy: -225.807 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.284 local terms energy: -104.332009 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -322.847601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.847601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.847601 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.034 local terms energy: -99.484550 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -27.329 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -324.854022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.854022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.854022 (E_RNA) where: Base-Base interactions energy: -220.190 where: short stacking energy: -95.578 Base-Backbone interact. energy: -0.002 local terms energy: -104.662656 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -313.816677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.816677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.816677 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -92.454 Base-Backbone interact. energy: -0.086 local terms energy: -99.847554 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -29.031 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -298.400251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.400251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.400251 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.117 local terms energy: -97.184507 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -23.660 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -303.238276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.238276 (E_RNA) where: Base-Base interactions energy: -220.279 where: short stacking energy: -82.507 Base-Backbone interact. energy: 1.165 local terms energy: -84.124162 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -23.922 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: 123 Temperature: 1.200000 Total energy: -291.896113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896113 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.075 local terms energy: -86.853914 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -109.950041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.950041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.950041 (E_RNA) where: Base-Base interactions energy: -49.248 where: short stacking energy: -32.243 Base-Backbone interact. energy: 2.626 local terms energy: -63.328035 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -93.906919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.906919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.906919 (E_RNA) where: Base-Base interactions energy: -29.754 where: short stacking energy: -20.698 Base-Backbone interact. energy: -0.968 local terms energy: -63.185390 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -0.307 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: 123 Temperature: 1.350000 Total energy: -81.484152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.484152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.484152 (E_RNA) where: Base-Base interactions energy: -26.679 where: short stacking energy: -22.679 Base-Backbone interact. energy: -0.551 local terms energy: -54.253626 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: 8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -335.139826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.139826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.139826 (E_RNA) where: Base-Base interactions energy: -237.073 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.165 local terms energy: -97.902144 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -326.664601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.664601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.664601 (E_RNA) where: Base-Base interactions energy: -224.581 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.099 local terms energy: -101.984379 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -314.622563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.622563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.622563 (E_RNA) where: Base-Base interactions energy: -221.686 where: short stacking energy: -87.371 Base-Backbone interact. energy: 0.136 local terms energy: -93.072292 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -23.709 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -322.187141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.187141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.187141 (E_RNA) where: Base-Base interactions energy: -228.308 where: short stacking energy: -90.352 Base-Backbone interact. energy: 0.128 local terms energy: -94.007315 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -306.515877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.515877 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.546 local terms energy: -91.353875 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -24.876 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: 124 Temperature: 1.150000 Total energy: -293.570707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570707 (E_RNA) where: Base-Base interactions energy: -201.182 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.023 local terms energy: -92.365319 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -282.559637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.559637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.559637 (E_RNA) where: Base-Base interactions energy: -196.940 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.036 local terms energy: -85.583281 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.806 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -105.262191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.262191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.262191 (E_RNA) where: Base-Base interactions energy: -36.599 where: short stacking energy: -35.703 Base-Backbone interact. energy: 0.200 local terms energy: -68.862470 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -9.678 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -101.509754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.509754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.509754 (E_RNA) where: Base-Base interactions energy: -46.030 where: short stacking energy: -26.183 Base-Backbone interact. energy: 0.371 local terms energy: -55.851243 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -3.243 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -101.915343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.915343 (E_RNA) where: Base-Base interactions energy: -49.054 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.120 local terms energy: -52.741497 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -330.169661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.169661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.169661 (E_RNA) where: Base-Base interactions energy: -234.326 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.343 local terms energy: -95.500500 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -24.180 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -311.774390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774390 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.051 local terms energy: -97.672987 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -320.967678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.967678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.967678 (E_RNA) where: Base-Base interactions energy: -222.877 where: short stacking energy: -95.068 Base-Backbone interact. energy: -0.123 local terms energy: -97.966945 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -24.493 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -322.253843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.253843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.253843 (E_RNA) where: Base-Base interactions energy: -224.265 where: short stacking energy: -94.467 Base-Backbone interact. energy: -0.108 local terms energy: -97.880238 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -28.012 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -307.190890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.190890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.190890 (E_RNA) where: Base-Base interactions energy: -211.712 where: short stacking energy: -90.883 Base-Backbone interact. energy: -0.085 local terms energy: -95.393799 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -24.748 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -302.804604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.804604 (E_RNA) where: Base-Base interactions energy: -203.914 where: short stacking energy: -93.763 Base-Backbone interact. energy: -0.003 local terms energy: -98.888350 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -294.096413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.096413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.096413 (E_RNA) where: Base-Base interactions energy: -206.690 where: short stacking energy: -88.268 Base-Backbone interact. energy: -0.288 local terms energy: -87.118137 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -106.709844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.709844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.709844 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.166 local terms energy: -71.886130 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -97.668439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.668439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.668439 (E_RNA) where: Base-Base interactions energy: -31.082 where: short stacking energy: -30.243 Base-Backbone interact. energy: -0.333 local terms energy: -66.253224 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -87.664637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.664637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.664637 (E_RNA) where: Base-Base interactions energy: -29.989 where: short stacking energy: -23.806 Base-Backbone interact. energy: -0.797 local terms energy: -56.878628 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: 0.717 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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -323.506482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.506482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.506482 (E_RNA) where: Base-Base interactions energy: -223.313 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.015 local terms energy: -100.178129 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -323.183361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.183361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.183361 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.724 local terms energy: -98.706948 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -27.789 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -318.784998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.784998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.784998 (E_RNA) where: Base-Base interactions energy: -222.613 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.127 local terms energy: -96.044616 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -29.667 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: 126 Temperature: 1.050000 Total energy: -308.291574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.291574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.291574 (E_RNA) where: Base-Base interactions energy: -214.897 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.088 local terms energy: -93.306168 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -25.159 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -308.664105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.664105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.664105 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.062 local terms energy: -92.558960 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -297.866712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.866712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.866712 (E_RNA) where: Base-Base interactions energy: -210.190 where: short stacking energy: -87.552 Base-Backbone interact. energy: -0.462 local terms energy: -87.214155 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -26.588 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -288.941757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.941757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.941757 (E_RNA) where: Base-Base interactions energy: -201.561 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.272 local terms energy: -87.108582 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -19.361 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -130.437576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.437576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.437576 (E_RNA) where: Base-Base interactions energy: -55.594 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.396 local terms energy: -74.447033 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -98.622278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.622278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.622278 (E_RNA) where: Base-Base interactions energy: -33.459 where: short stacking energy: -31.012 Base-Backbone interact. energy: -0.248 local terms energy: -64.915005 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -91.940502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.940502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.940502 (E_RNA) where: Base-Base interactions energy: -34.614 where: short stacking energy: -26.749 Base-Backbone interact. energy: -0.676 local terms energy: -56.650538 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -324.313526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.313526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.313526 (E_RNA) where: Base-Base interactions energy: -225.159 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.489 local terms energy: -98.664735 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -316.616849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.616849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.616849 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.207 local terms energy: -96.208100 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -22.816 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: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -318.967670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.967670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.967670 (E_RNA) where: Base-Base interactions energy: -227.483 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.322 local terms energy: -91.162704 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -298.763463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.763463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.763463 (E_RNA) where: Base-Base interactions energy: -208.252 where: short stacking energy: -87.944 Base-Backbone interact. energy: -0.152 local terms energy: -90.359581 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -24.935 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -318.454936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.454936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.454936 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.014 local terms energy: -100.629209 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -293.122855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.122855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.122855 (E_RNA) where: Base-Base interactions energy: -207.094 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.163 local terms energy: -85.865971 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -287.241311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.241311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.241311 (E_RNA) where: Base-Base interactions energy: -201.353 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.925 local terms energy: -84.963207 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -19.801 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -139.754774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.754774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.754774 (E_RNA) where: Base-Base interactions energy: -82.250 where: short stacking energy: -51.383 Base-Backbone interact. energy: -0.244 local terms energy: -57.260603 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -8.765 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -7.888 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -104.680421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.680421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.680421 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.316 local terms energy: -59.567244 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: 0.115 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -94.458270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.458270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.458270 (E_RNA) where: Base-Base interactions energy: -36.228 where: short stacking energy: -36.228 Base-Backbone interact. energy: -0.062 local terms energy: -58.167808 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -6.525 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -329.553239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.553239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.553239 (E_RNA) where: Base-Base interactions energy: -232.066 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.003 local terms energy: -97.483528 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -322.946425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.946425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.946425 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.300 local terms energy: -96.057084 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -329.209866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.209866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.209866 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.738 local terms energy: -99.147737 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -315.866552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.866552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.866552 (E_RNA) where: Base-Base interactions energy: -216.784 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.026 local terms energy: -99.057203 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -13.261 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -294.296346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.296346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.296346 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.127 local terms energy: -96.595102 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -312.399835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.399835 (E_RNA) where: Base-Base interactions energy: -214.985 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.581 local terms energy: -96.833884 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -28.588 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -283.200778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.200778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.200778 (E_RNA) where: Base-Base interactions energy: -199.677 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.026 local terms energy: -83.496968 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -101.406007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.406007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.406007 (E_RNA) where: Base-Base interactions energy: -36.406 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.165 local terms energy: -64.835442 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -96.723453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.723453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.723453 (E_RNA) where: Base-Base interactions energy: -38.716 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.191 local terms energy: -57.816836 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -92.364449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.364449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.364449 (E_RNA) where: Base-Base interactions energy: -30.678 where: short stacking energy: -27.390 Base-Backbone interact. energy: -0.272 local terms energy: -61.415164 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: 3.633 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -331.752590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.752590 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.009 local terms energy: -103.221702 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -317.156543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.156543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.156543 (E_RNA) where: Base-Base interactions energy: -219.590 where: short stacking energy: -93.281 Base-Backbone interact. energy: -0.011 local terms energy: -97.556283 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -326.221942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.221942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.221942 (E_RNA) where: Base-Base interactions energy: -224.155 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.002 local terms energy: -102.064677 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -317.563974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.563974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.563974 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -91.990 Base-Backbone interact. energy: -0.878 local terms energy: -96.470003 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -305.461684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.461684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.461684 (E_RNA) where: Base-Base interactions energy: -210.253 where: short stacking energy: -86.476 Base-Backbone interact. energy: -0.121 local terms energy: -95.087836 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -304.872009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.872009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.872009 (E_RNA) where: Base-Base interactions energy: -216.596 where: short stacking energy: -81.622 Base-Backbone interact. energy: 0.280 local terms energy: -88.556256 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.100 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -271.636705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.636705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.636705 (E_RNA) where: Base-Base interactions energy: -191.153 where: short stacking energy: -73.499 Base-Backbone interact. energy: 0.448 local terms energy: -80.932590 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -108.485662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.485662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.485662 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -27.766 Base-Backbone interact. energy: -1.186 local terms energy: -67.793567 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -6.749 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -103.658336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658336 (E_RNA) where: Base-Base interactions energy: -54.651 where: short stacking energy: -36.690 Base-Backbone interact. energy: 1.530 local terms energy: -50.537483 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -94.007908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.007908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.007908 (E_RNA) where: Base-Base interactions energy: -47.369 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.431 local terms energy: -46.207334 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: 6.559 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -331.396866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396866 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.001 local terms energy: -102.298720 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -326.515004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.515004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.515004 (E_RNA) where: Base-Base interactions energy: -230.132 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.129 local terms energy: -96.254135 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -312.627161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.627161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.627161 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.100 local terms energy: -106.074634 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -29.627 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -317.904626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.904626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.904626 (E_RNA) where: Base-Base interactions energy: -219.000 where: short stacking energy: -92.072 Base-Backbone interact. energy: 1.176 local terms energy: -100.080519 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -298.815912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.815912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.815912 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.064 local terms energy: -91.028553 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -310.581011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.581011 (E_RNA) where: Base-Base interactions energy: -211.557 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.058 local terms energy: -98.965742 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -27.538 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -274.783164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783164 (E_RNA) where: Base-Base interactions energy: -195.557 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.032 local terms energy: -79.194398 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -106.051887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051887 (E_RNA) where: Base-Base interactions energy: -38.277 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.026 local terms energy: -67.748284 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -104.453236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.453236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.453236 (E_RNA) where: Base-Base interactions energy: -36.656 where: short stacking energy: -26.568 Base-Backbone interact. energy: -0.388 local terms energy: -67.409447 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -2.373 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: 130 Temperature: 1.350000 Total energy: -86.171800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.171800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.171800 (E_RNA) where: Base-Base interactions energy: -26.773 where: short stacking energy: -26.567 Base-Backbone interact. energy: 0.171 local terms energy: -59.570000 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -331.726727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.726727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.726727 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.007 local terms energy: -103.985755 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -26.082 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -320.722580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722580 (E_RNA) where: Base-Base interactions energy: -222.355 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.209 local terms energy: -98.157745 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -27.761 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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -320.013652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.013652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.013652 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.115 local terms energy: -96.200226 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -313.780996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.780996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.780996 (E_RNA) where: Base-Base interactions energy: -216.887 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.323 local terms energy: -96.571158 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -303.769410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.769410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.769410 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.001 local terms energy: -91.070328 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -275.179929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.179929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.179929 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -79.156 Base-Backbone interact. energy: -1.004 local terms energy: -77.780275 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -309.123031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.123031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.123031 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.142 local terms energy: -99.995505 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -26.132 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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -107.439777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439777 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.275 local terms energy: -68.836141 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -100.451715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.451715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.451715 (E_RNA) where: Base-Base interactions energy: -39.172 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.214 local terms energy: -61.066218 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -97.538784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.538784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.538784 (E_RNA) where: Base-Base interactions energy: -31.887 where: short stacking energy: -31.887 Base-Backbone interact. energy: -0.139 local terms energy: -65.513170 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -5.325 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -330.080614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.080614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.080614 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.001 local terms energy: -94.365747 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -330.377453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.377453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.377453 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.241 local terms energy: -93.702116 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -319.083413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.083413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.083413 (E_RNA) where: Base-Base interactions energy: -218.075 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.387 local terms energy: -100.620901 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.752 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -322.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.098376 (E_RNA) where: Base-Base interactions energy: -221.927 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.004 local terms energy: -100.166661 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -299.249688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.249688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.249688 (E_RNA) where: Base-Base interactions energy: -201.360 where: short stacking energy: -78.585 Base-Backbone interact. energy: -0.355 local terms energy: -97.534624 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -19.258 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -307.838003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.838003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.838003 (E_RNA) where: Base-Base interactions energy: -214.316 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.001 local terms energy: -93.521112 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -28.845 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -286.490823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.490823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.490823 (E_RNA) where: Base-Base interactions energy: -194.160 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.015 local terms energy: -92.315666 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -31.302 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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -122.283795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.283795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.283795 (E_RNA) where: Base-Base interactions energy: -59.241 where: short stacking energy: -43.536 Base-Backbone interact. energy: -0.142 local terms energy: -62.900669 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -7.888 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: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -96.554625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.554625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.554625 (E_RNA) where: Base-Base interactions energy: -33.927 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.184 local terms energy: -62.443571 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -94.897995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.897995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.897995 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.427 local terms energy: -55.952895 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -330.967573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.967573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.967573 (E_RNA) where: Base-Base interactions energy: -224.729 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.000 local terms energy: -106.238115 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -324.171871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.171871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.171871 (E_RNA) where: Base-Base interactions energy: -222.971 where: short stacking energy: -96.280 Base-Backbone interact. energy: 0.207 local terms energy: -101.407402 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -321.243399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.243399 (E_RNA) where: Base-Base interactions energy: -215.170 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.007 local terms energy: -106.066643 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -32.009 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -312.803129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.803129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803129 (E_RNA) where: Base-Base interactions energy: -211.185 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.018 local terms energy: -101.600107 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.133 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -312.926448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.926448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.926448 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.033 local terms energy: -85.101584 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -305.499658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.499658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.499658 (E_RNA) where: Base-Base interactions energy: -209.236 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.003 local terms energy: -96.260427 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -296.092149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.092149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.092149 (E_RNA) where: Base-Base interactions energy: -211.414 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.034 local terms energy: -84.643577 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -108.380375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.380375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.380375 (E_RNA) where: Base-Base interactions energy: -48.599 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.198 local terms energy: -59.583183 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -10.516 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -103.237738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.237738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.237738 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -39.606 Base-Backbone interact. energy: -1.897 local terms energy: -63.086209 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -87.414644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.414644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.414644 (E_RNA) where: Base-Base interactions energy: -31.163 where: short stacking energy: -31.163 Base-Backbone interact. energy: -0.040 local terms energy: -56.211229 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -9.130 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -331.935615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.935615 (E_RNA) where: Base-Base interactions energy: -228.997 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.152 local terms energy: -102.786602 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -325.627793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.627793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.627793 (E_RNA) where: Base-Base interactions energy: -231.144 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.148 local terms energy: -94.335922 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -29.368 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -315.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.144737 (E_RNA) where: Base-Base interactions energy: -216.443 where: short stacking energy: -94.495 Base-Backbone interact. energy: -0.019 local terms energy: -98.683316 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -318.839652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.839652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.839652 (E_RNA) where: Base-Base interactions energy: -219.786 where: short stacking energy: -78.200 Base-Backbone interact. energy: -0.094 local terms energy: -98.958887 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -309.351853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.351853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.351853 (E_RNA) where: Base-Base interactions energy: -218.836 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.621 local terms energy: -89.895463 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -27.036 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -295.606169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.606169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.606169 (E_RNA) where: Base-Base interactions energy: -197.419 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.018 local terms energy: -98.169699 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -26.152 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: 134 Temperature: 1.200000 Total energy: -292.163087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.163087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.163087 (E_RNA) where: Base-Base interactions energy: -202.866 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.227 local terms energy: -89.070836 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -100.991791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.991791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.991791 (E_RNA) where: Base-Base interactions energy: -45.536 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.172 local terms energy: -55.284022 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -8.929 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -94.436373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.436373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.436373 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.238 local terms energy: -58.271082 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -4.619 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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -98.021125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.021125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.021125 (E_RNA) where: Base-Base interactions energy: -38.294 where: short stacking energy: -20.024 Base-Backbone interact. energy: 3.155 local terms energy: -62.882045 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -338.614997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.614997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.614997 (E_RNA) where: Base-Base interactions energy: -235.113 where: short stacking energy: -101.207 Base-Backbone interact. energy: -0.085 local terms energy: -103.417085 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -334.260644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.260644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.260644 (E_RNA) where: Base-Base interactions energy: -234.323 where: short stacking energy: -92.824 Base-Backbone interact. energy: -0.611 local terms energy: -99.326205 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -323.615028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.615028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.615028 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.001 local terms energy: -101.401510 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -318.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.112436 (E_RNA) where: Base-Base interactions energy: -224.760 where: short stacking energy: -99.913 Base-Backbone interact. energy: 0.137 local terms energy: -93.489246 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -313.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.395620 (E_RNA) where: Base-Base interactions energy: -217.199 where: short stacking energy: -89.582 Base-Backbone interact. energy: -0.518 local terms energy: -95.679270 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -299.622695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.622695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.622695 (E_RNA) where: Base-Base interactions energy: -217.330 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.107 local terms energy: -82.185900 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -21.266 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -303.213896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.213896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.213896 (E_RNA) where: Base-Base interactions energy: -213.402 where: short stacking energy: -83.882 Base-Backbone interact. energy: -0.935 local terms energy: -88.876799 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -21.091 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: 135 Temperature: 1.250000 Total energy: -129.798463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.798463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.798463 (E_RNA) where: Base-Base interactions energy: -66.267 where: short stacking energy: -34.466 Base-Backbone interact. energy: -0.224 local terms energy: -63.306850 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -9.548 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -107.451193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.451193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.451193 (E_RNA) where: Base-Base interactions energy: -46.318 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.379 local terms energy: -60.754330 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -90.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.189913 (E_RNA) where: Base-Base interactions energy: -41.551 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.165 local terms energy: -48.473281 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -2.610 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -333.563533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.563533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.563533 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.001 local terms energy: -104.717061 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -326.666294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.666294 (E_RNA) where: Base-Base interactions energy: -235.506 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.018 local terms energy: -91.142380 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -24.203 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -324.547609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.547609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.547609 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -97.413 Base-Backbone interact. energy: -0.256 local terms energy: -98.494768 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -11.851 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -315.939668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.939668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.939668 (E_RNA) where: Base-Base interactions energy: -215.746 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.002 local terms energy: -100.191974 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -303.242620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.242620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.242620 (E_RNA) where: Base-Base interactions energy: -207.395 where: short stacking energy: -86.298 Base-Backbone interact. energy: -0.214 local terms energy: -95.633717 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -293.563558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.563558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.563558 (E_RNA) where: Base-Base interactions energy: -208.788 where: short stacking energy: -77.755 Base-Backbone interact. energy: -0.514 local terms energy: -84.262113 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -22.431 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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -293.839849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.839849 (E_RNA) where: Base-Base interactions energy: -209.906 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.006 local terms energy: -83.928364 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -98.878130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.878130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.878130 (E_RNA) where: Base-Base interactions energy: -43.891 where: short stacking energy: -31.316 Base-Backbone interact. energy: 0.640 local terms energy: -55.627717 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -1.369 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -96.436343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.436343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.436343 (E_RNA) where: Base-Base interactions energy: -37.301 where: short stacking energy: -37.301 Base-Backbone interact. energy: -0.124 local terms energy: -59.011555 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -5.262 flat angles P-C4'-P energy: -11.891 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: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -94.743710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743710 (E_RNA) where: Base-Base interactions energy: -37.683 where: short stacking energy: -35.853 Base-Backbone interact. energy: -0.064 local terms energy: -56.996681 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -0.690 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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -330.398938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.398938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.398938 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.624 local terms energy: -99.280510 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -325.678293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.678293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.678293 (E_RNA) where: Base-Base interactions energy: -235.225 where: short stacking energy: -91.795 Base-Backbone interact. energy: 0.065 local terms energy: -90.517982 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -316.724480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.724480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.724480 (E_RNA) where: Base-Base interactions energy: -216.383 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.673 local terms energy: -99.668853 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -320.008464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.008464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.008464 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.415 local terms energy: -96.721757 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -312.469258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.469258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.469258 (E_RNA) where: Base-Base interactions energy: -219.630 where: short stacking energy: -92.085 Base-Backbone interact. energy: 0.108 local terms energy: -92.946622 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -298.692521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.692521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.692521 (E_RNA) where: Base-Base interactions energy: -202.338 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.557 local terms energy: -95.796907 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -277.806236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.806236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.806236 (E_RNA) where: Base-Base interactions energy: -196.304 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.267 local terms energy: -81.234977 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -102.786200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.786200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.786200 (E_RNA) where: Base-Base interactions energy: -41.152 where: short stacking energy: -41.152 Base-Backbone interact. energy: -0.106 local terms energy: -61.528464 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -103.286051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.286051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.286051 (E_RNA) where: Base-Base interactions energy: -42.554 where: short stacking energy: -26.007 Base-Backbone interact. energy: -0.449 local terms energy: -60.283808 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -2.442 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -93.781597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.781597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.781597 (E_RNA) where: Base-Base interactions energy: -37.615 where: short stacking energy: -24.096 Base-Backbone interact. energy: 0.043 local terms energy: -56.209272 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -1.263 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -331.196820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.196820 (E_RNA) where: Base-Base interactions energy: -236.198 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.002 local terms energy: -94.997194 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -12.738 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -323.724261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.724261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.724261 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -91.651 Base-Backbone interact. energy: -0.728 local terms energy: -96.285651 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.712 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -316.430541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.430541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.430541 (E_RNA) where: Base-Base interactions energy: -222.888 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.055 local terms energy: -93.487359 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.015 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -313.691486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.691486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.691486 (E_RNA) where: Base-Base interactions energy: -228.146 where: short stacking energy: -96.786 Base-Backbone interact. energy: 6.267 local terms energy: -91.812578 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -25.650 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -298.125208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.125208 (E_RNA) where: Base-Base interactions energy: -211.397 where: short stacking energy: -93.961 Base-Backbone interact. energy: -0.012 local terms energy: -86.716792 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -25.662 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -295.631956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.631956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.631956 (E_RNA) where: Base-Base interactions energy: -206.650 where: short stacking energy: -83.925 Base-Backbone interact. energy: 0.431 local terms energy: -89.413609 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -270.072719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.072719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.072719 (E_RNA) where: Base-Base interactions energy: -185.770 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.548 local terms energy: -83.754685 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -113.969202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.969202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.969202 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.102 local terms energy: -65.448889 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -99.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.046956 (E_RNA) where: Base-Base interactions energy: -32.901 where: short stacking energy: -31.239 Base-Backbone interact. energy: 0.097 local terms energy: -66.242478 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -107.138470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.138470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.138470 (E_RNA) where: Base-Base interactions energy: -50.540 where: short stacking energy: -19.440 Base-Backbone interact. energy: -0.611 local terms energy: -55.987556 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -9.893 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -329.927230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.927230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.927230 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -102.034 Base-Backbone interact. energy: 0.186 local terms energy: -104.228302 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -28.877 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -322.889525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.889525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.889525 (E_RNA) where: Base-Base interactions energy: -215.651 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.688 local terms energy: -106.550579 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -320.866513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.866513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.866513 (E_RNA) where: Base-Base interactions energy: -226.085 where: short stacking energy: -91.616 Base-Backbone interact. energy: -0.004 local terms energy: -94.777044 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -319.241204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.241204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.241204 (E_RNA) where: Base-Base interactions energy: -221.484 where: short stacking energy: -91.207 Base-Backbone interact. energy: -1.495 local terms energy: -96.261594 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -317.456184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.456184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.456184 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.020 local terms energy: -95.328693 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.461 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -282.319904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.319904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.319904 (E_RNA) where: Base-Base interactions energy: -195.898 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.305 local terms energy: -86.117002 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -289.465843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.465843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.465843 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.186 local terms energy: -86.049185 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -112.298352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.298352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.298352 (E_RNA) where: Base-Base interactions energy: -52.714 where: short stacking energy: -44.482 Base-Backbone interact. energy: 0.094 local terms energy: -59.678041 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.769 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -103.633990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.633990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.633990 (E_RNA) where: Base-Base interactions energy: -51.613 where: short stacking energy: -34.202 Base-Backbone interact. energy: 2.264 local terms energy: -54.284741 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -100.922484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.922484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.922484 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.203 local terms energy: -69.218619 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -329.962333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.962333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.962333 (E_RNA) where: Base-Base interactions energy: -231.680 where: short stacking energy: -92.610 Base-Backbone interact. energy: -0.190 local terms energy: -98.091615 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -331.209457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.209457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209457 (E_RNA) where: Base-Base interactions energy: -231.062 where: short stacking energy: -95.158 Base-Backbone interact. energy: -1.456 local terms energy: -98.691921 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.703 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -322.421093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.421093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.421093 (E_RNA) where: Base-Base interactions energy: -224.934 where: short stacking energy: -98.522 Base-Backbone interact. energy: -0.301 local terms energy: -97.185525 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -310.477374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.477374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.477374 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.260 local terms energy: -91.287530 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -23.129 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -305.995290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.995290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.995290 (E_RNA) where: Base-Base interactions energy: -212.145 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.077 local terms energy: -93.773722 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -290.434640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.434640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.434640 (E_RNA) where: Base-Base interactions energy: -209.896 where: short stacking energy: -83.489 Base-Backbone interact. energy: -1.176 local terms energy: -79.362795 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -273.877186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.877186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.877186 (E_RNA) where: Base-Base interactions energy: -194.806 where: short stacking energy: -81.962 Base-Backbone interact. energy: -0.196 local terms energy: -78.874444 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -104.993171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.993171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.993171 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -33.989 Base-Backbone interact. energy: -0.057 local terms energy: -62.650613 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -104.655049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.655049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.655049 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -49.879 Base-Backbone interact. energy: 0.163 local terms energy: -51.503836 where: bonds (distance) C4'-P energy: -8.398 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -10.146 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -94.245839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.245839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.245839 (E_RNA) where: Base-Base interactions energy: -29.383 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.017 local terms energy: -64.846065 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -329.640717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.640717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.640717 (E_RNA) where: Base-Base interactions energy: -220.779 where: short stacking energy: -98.810 Base-Backbone interact. energy: -0.002 local terms energy: -108.859665 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -30.704 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -328.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.149147 (E_RNA) where: Base-Base interactions energy: -227.532 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.476 local terms energy: -100.141664 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -29.997 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -324.290044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.290044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.290044 (E_RNA) where: Base-Base interactions energy: -237.058 where: short stacking energy: -92.264 Base-Backbone interact. energy: -0.238 local terms energy: -86.994003 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -324.921177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921177 (E_RNA) where: Base-Base interactions energy: -229.498 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.095 local terms energy: -95.328020 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -305.650002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.650002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650002 (E_RNA) where: Base-Base interactions energy: -223.368 where: short stacking energy: -85.051 Base-Backbone interact. energy: -0.636 local terms energy: -81.645770 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -22.410 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -307.854882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.854882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.854882 (E_RNA) where: Base-Base interactions energy: -221.748 where: short stacking energy: -90.192 Base-Backbone interact. energy: 1.299 local terms energy: -87.404977 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -274.727574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.727574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.727574 (E_RNA) where: Base-Base interactions energy: -184.533 where: short stacking energy: -76.220 Base-Backbone interact. energy: -0.090 local terms energy: -90.104872 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -108.973711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.973711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.973711 (E_RNA) where: Base-Base interactions energy: -47.809 where: short stacking energy: -42.121 Base-Backbone interact. energy: -0.158 local terms energy: -61.007029 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -103.168442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.168442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.168442 (E_RNA) where: Base-Base interactions energy: -46.334 where: short stacking energy: -42.662 Base-Backbone interact. energy: 0.568 local terms energy: -57.402495 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -4.888 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -86.517490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.517490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.517490 (E_RNA) where: Base-Base interactions energy: -27.727 where: short stacking energy: -26.469 Base-Backbone interact. energy: -0.489 local terms energy: -58.301858 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -9.557 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -328.829710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.829710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.829710 (E_RNA) where: Base-Base interactions energy: -230.288 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.019 local terms energy: -98.522596 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -324.962671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.962671 (E_RNA) where: Base-Base interactions energy: -222.237 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.257 local terms energy: -102.468604 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.089 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: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -316.423504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.423504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.423504 (E_RNA) where: Base-Base interactions energy: -211.838 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.688 local terms energy: -103.897139 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -316.717564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.717564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.717564 (E_RNA) where: Base-Base interactions energy: -221.168 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.409 local terms energy: -95.140320 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -303.661202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.661202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.661202 (E_RNA) where: Base-Base interactions energy: -214.367 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.014 local terms energy: -89.280058 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -25.089 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -302.642928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.642928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.642928 (E_RNA) where: Base-Base interactions energy: -218.804 where: short stacking energy: -81.887 Base-Backbone interact. energy: -0.170 local terms energy: -83.668965 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -280.462258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.462258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.462258 (E_RNA) where: Base-Base interactions energy: -195.502 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.123 local terms energy: -84.836959 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -22.207 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -106.376208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.376208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.376208 (E_RNA) where: Base-Base interactions energy: -36.683 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.187 local terms energy: -69.506961 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -92.495937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.495937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.495937 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.684 local terms energy: -60.258607 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -93.368802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.368802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.368802 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -26.415 Base-Backbone interact. energy: -0.376 local terms energy: -57.417661 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -334.344505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.344505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.344505 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.001 local terms energy: -100.999554 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -27.467 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -328.468197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.468197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.468197 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.248 local terms energy: -97.854153 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -318.849322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.849322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.849322 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.061 local terms energy: -99.688228 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -309.565867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.565867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.565867 (E_RNA) where: Base-Base interactions energy: -227.275 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.102 local terms energy: -82.188600 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -15.997 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -301.897460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.897460 (E_RNA) where: Base-Base interactions energy: -219.827 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.240 local terms energy: -81.829673 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -17.950 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -274.242346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.242346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.242346 (E_RNA) where: Base-Base interactions energy: -181.709 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.138 local terms energy: -92.395719 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -293.163087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.163087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.163087 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.009 local terms energy: -88.081494 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -24.573 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -106.241916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.241916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.241916 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.380 local terms energy: -64.793767 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -101.270591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.270591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.270591 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -36.885 Base-Backbone interact. energy: 1.976 local terms energy: -55.958154 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: 1.378 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: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -85.659083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.659083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.659083 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.031 local terms energy: -45.883448 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -332.902440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.902440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.902440 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.018 local terms energy: -95.390554 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -326.060318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.060318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060318 (E_RNA) where: Base-Base interactions energy: -227.758 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.293 local terms energy: -98.009642 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -316.949175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.949175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.949175 (E_RNA) where: Base-Base interactions energy: -224.412 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.232 local terms energy: -92.304817 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -310.658134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.658134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.658134 (E_RNA) where: Base-Base interactions energy: -216.920 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.043 local terms energy: -93.695094 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -286.025229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.025229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.025229 (E_RNA) where: Base-Base interactions energy: -199.270 where: short stacking energy: -85.791 Base-Backbone interact. energy: -0.310 local terms energy: -86.445726 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -295.123386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.123386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123386 (E_RNA) where: Base-Base interactions energy: -208.225 where: short stacking energy: -86.564 Base-Backbone interact. energy: -0.149 local terms energy: -86.748634 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -285.940932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.940932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.940932 (E_RNA) where: Base-Base interactions energy: -198.809 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.036 local terms energy: -87.096081 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -108.808060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.808060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.808060 (E_RNA) where: Base-Base interactions energy: -43.835 where: short stacking energy: -43.630 Base-Backbone interact. energy: -0.094 local terms energy: -64.878460 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -3.775 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: 144 Temperature: 1.300000 Total energy: -104.371260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.371260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.371260 (E_RNA) where: Base-Base interactions energy: -41.673 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.250 local terms energy: -62.449068 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 0.935 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -90.237652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.237652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.237652 (E_RNA) where: Base-Base interactions energy: -42.205 where: short stacking energy: -33.324 Base-Backbone interact. energy: 1.439 local terms energy: -49.471171 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -329.622012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.622012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.622012 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.010 local terms energy: -105.244420 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -326.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.796203 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.029 local terms energy: -102.386934 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -320.503693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.503693 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.001 local terms energy: -97.391158 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -310.065937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.065937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.065937 (E_RNA) where: Base-Base interactions energy: -214.721 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.298 local terms energy: -95.046956 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -27.816 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -283.455203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.455203 (E_RNA) where: Base-Base interactions energy: -203.854 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.270 local terms energy: -79.330537 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -9.630 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -303.645609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.645609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.645609 (E_RNA) where: Base-Base interactions energy: -211.249 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.222 local terms energy: -92.618252 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -299.171783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.171783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.171783 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.025 local terms energy: -89.567406 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -105.699740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.699740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.699740 (E_RNA) where: Base-Base interactions energy: -34.968 where: short stacking energy: -31.104 Base-Backbone interact. energy: 0.872 local terms energy: -71.604185 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -94.512874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.512874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512874 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -31.541 Base-Backbone interact. energy: 2.598 local terms energy: -63.725624 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -97.578076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.578076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.578076 (E_RNA) where: Base-Base interactions energy: -37.959 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.025 local terms energy: -59.594346 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 2.038 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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -328.624431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.624431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.624431 (E_RNA) where: Base-Base interactions energy: -226.171 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.019 local terms energy: -102.434682 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.286 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -323.471621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.471621 (E_RNA) where: Base-Base interactions energy: -222.775 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.016 local terms energy: -100.680739 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -30.082 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -318.747733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.747733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.747733 (E_RNA) where: Base-Base interactions energy: -225.002 where: short stacking energy: -95.760 Base-Backbone interact. energy: 0.294 local terms energy: -94.039572 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -26.581 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -313.834114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.834114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.834114 (E_RNA) where: Base-Base interactions energy: -223.809 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.316 local terms energy: -89.709471 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -307.673300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.673300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.673300 (E_RNA) where: Base-Base interactions energy: -210.160 where: short stacking energy: -83.355 Base-Backbone interact. energy: -0.031 local terms energy: -97.481958 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -302.468229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.468229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.468229 (E_RNA) where: Base-Base interactions energy: -213.827 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.085 local terms energy: -88.556063 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -25.475 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -277.910856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.910856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.910856 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.134 local terms energy: -88.201193 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -22.784 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -118.582177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.582177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.582177 (E_RNA) where: Base-Base interactions energy: -54.534 where: short stacking energy: -37.116 Base-Backbone interact. energy: 1.567 local terms energy: -65.615210 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -3.259 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: 146 Temperature: 1.300000 Total energy: -104.990554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.990554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990554 (E_RNA) where: Base-Base interactions energy: -44.061 where: short stacking energy: -40.698 Base-Backbone interact. energy: 2.388 local terms energy: -63.317367 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -97.717807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.717807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.717807 (E_RNA) where: Base-Base interactions energy: -25.761 where: short stacking energy: -18.449 Base-Backbone interact. energy: -0.387 local terms energy: -71.570111 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -334.201181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201181 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.001 local terms energy: -104.940487 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -329.547323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.547323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.547323 (E_RNA) where: Base-Base interactions energy: -226.189 where: short stacking energy: -101.042 Base-Backbone interact. energy: -0.000 local terms energy: -103.358164 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -314.049353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.049353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.049353 (E_RNA) where: Base-Base interactions energy: -213.664 where: short stacking energy: -95.700 Base-Backbone interact. energy: -0.168 local terms energy: -100.217333 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -25.750 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -315.072306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.072306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.072306 (E_RNA) where: Base-Base interactions energy: -223.174 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.227 local terms energy: -91.671329 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -21.461 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -313.482420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.482420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.482420 (E_RNA) where: Base-Base interactions energy: -220.557 where: short stacking energy: -93.446 Base-Backbone interact. energy: -0.367 local terms energy: -92.558254 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -296.431751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.431751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.431751 (E_RNA) where: Base-Base interactions energy: -207.149 where: short stacking energy: -80.217 Base-Backbone interact. energy: -0.514 local terms energy: -88.769220 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -25.606 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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -288.747845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.747845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.747845 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.101 local terms energy: -78.722946 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -8.187 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -25.164 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: 147 Temperature: 1.250000 Total energy: -104.610129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.610129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.610129 (E_RNA) where: Base-Base interactions energy: -43.957 where: short stacking energy: -39.969 Base-Backbone interact. energy: 2.601 local terms energy: -63.254385 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -105.444101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.444101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.444101 (E_RNA) where: Base-Base interactions energy: -53.020 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.209 local terms energy: -52.215691 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: 0.590 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -94.373095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373095 (E_RNA) where: Base-Base interactions energy: -35.245 where: short stacking energy: -18.192 Base-Backbone interact. energy: -0.658 local terms energy: -58.470417 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: 3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -333.384571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384571 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.028 local terms energy: -94.360279 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -322.209712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.209712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.209712 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.001 local terms energy: -99.403127 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -26.837 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -321.583635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.583635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.583635 (E_RNA) where: Base-Base interactions energy: -219.973 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.203 local terms energy: -101.406863 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -310.958101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.958101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.958101 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.095 local terms energy: -102.681309 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -28.598 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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -296.482506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.482506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.482506 (E_RNA) where: Base-Base interactions energy: -215.677 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.054 local terms energy: -80.751341 where: bonds (distance) C4'-P energy: -0.870 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -22.510 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -303.573960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.573960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.573960 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -87.296 Base-Backbone interact. energy: -0.007 local terms energy: -91.489928 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -29.504 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -286.703338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.703338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.703338 (E_RNA) where: Base-Base interactions energy: -194.270 where: short stacking energy: -79.848 Base-Backbone interact. energy: -0.646 local terms energy: -91.787842 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.022 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -107.689819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.689819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.689819 (E_RNA) where: Base-Base interactions energy: -40.481 where: short stacking energy: -35.197 Base-Backbone interact. energy: 0.589 local terms energy: -67.798168 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -115.391387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.391387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.391387 (E_RNA) where: Base-Base interactions energy: -51.917 where: short stacking energy: -41.423 Base-Backbone interact. energy: -0.637 local terms energy: -62.837274 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -92.550724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.550724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.550724 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -27.629 Base-Backbone interact. energy: -0.246 local terms energy: -58.777641 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -340.144678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.144678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.144678 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -105.337 Base-Backbone interact. energy: -0.032 local terms energy: -106.916929 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -323.817293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.817293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.817293 (E_RNA) where: Base-Base interactions energy: -223.734 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.488 local terms energy: -99.594836 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -24.284 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -325.247612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.247612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.247612 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.002 local terms energy: -93.616754 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -26.269 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -315.100838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.100838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.100838 (E_RNA) where: Base-Base interactions energy: -215.295 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.298 local terms energy: -99.507918 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -308.624915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.624915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.624915 (E_RNA) where: Base-Base interactions energy: -210.670 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.909 local terms energy: -97.046210 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -303.531762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.531762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.531762 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.206 local terms energy: -92.075565 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -313.991720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.991720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.991720 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.710 local terms energy: -94.646257 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -9.106 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -99.852028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.852028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.852028 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -29.763 Base-Backbone interact. energy: -0.325 local terms energy: -62.547861 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.127 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -101.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.061373 (E_RNA) where: Base-Base interactions energy: -36.123 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.724 local terms energy: -64.213996 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -99.139140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.139140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.139140 (E_RNA) where: Base-Base interactions energy: -35.845 where: short stacking energy: -21.553 Base-Backbone interact. energy: 0.275 local terms energy: -63.568935 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: 2.933 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: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -327.825005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.825005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.825005 (E_RNA) where: Base-Base interactions energy: -229.584 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.153 local terms energy: -98.087941 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -330.345343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.345343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.345343 (E_RNA) where: Base-Base interactions energy: -232.437 where: short stacking energy: -103.084 Base-Backbone interact. energy: -0.217 local terms energy: -97.691264 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -315.701594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.701594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.701594 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.622 local terms energy: -94.628374 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -316.890019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.890019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.890019 (E_RNA) where: Base-Base interactions energy: -223.021 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.343 local terms energy: -93.525896 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -26.802 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -305.564353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.564353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.564353 (E_RNA) where: Base-Base interactions energy: -225.665 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.179 local terms energy: -79.720483 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -22.534 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: 150 Temperature: 1.150000 Total energy: -308.350051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.350051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.350051 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -96.226 Base-Backbone interact. energy: 0.982 local terms energy: -93.644475 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.341 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -306.237728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.237728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.237728 (E_RNA) where: Base-Base interactions energy: -216.577 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.022 local terms energy: -89.637938 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -105.856042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.856042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.856042 (E_RNA) where: Base-Base interactions energy: -54.749 where: short stacking energy: -30.654 Base-Backbone interact. energy: -0.650 local terms energy: -50.456898 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -95.744915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.744915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.744915 (E_RNA) where: Base-Base interactions energy: -31.592 where: short stacking energy: -31.592 Base-Backbone interact. energy: 0.733 local terms energy: -64.886219 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -8.552 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -90.062221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.062221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.062221 (E_RNA) where: Base-Base interactions energy: -24.626 where: short stacking energy: -21.101 Base-Backbone interact. energy: 2.038 local terms energy: -67.474349 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: 6.588 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: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -333.434332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.434332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.434332 (E_RNA) where: Base-Base interactions energy: -227.683 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.168 local terms energy: -105.582789 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -30.408 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -327.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230341 (E_RNA) where: Base-Base interactions energy: -227.756 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.001 local terms energy: -99.473245 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -28.140 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -321.690592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.690592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.690592 (E_RNA) where: Base-Base interactions energy: -226.573 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.106 local terms energy: -95.011694 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -23.343 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: 151 Temperature: 1.050000 Total energy: -317.140799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.140799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.140799 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.168 local terms energy: -98.199581 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -24.740 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: 151 Temperature: 1.100000 Total energy: -282.122723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.122723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122723 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -88.093 Base-Backbone interact. energy: -2.768 local terms energy: -79.997718 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -24.318 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -303.264112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.264112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.264112 (E_RNA) where: Base-Base interactions energy: -206.292 where: short stacking energy: -82.858 Base-Backbone interact. energy: 0.176 local terms energy: -97.147714 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -23.366 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -297.456075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.456075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.456075 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -92.385 Base-Backbone interact. energy: -0.005 local terms energy: -93.955907 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -103.232546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.232546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.232546 (E_RNA) where: Base-Base interactions energy: -32.317 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.251 local terms energy: -70.663886 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -106.878672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.878672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.878672 (E_RNA) where: Base-Base interactions energy: -37.416 where: short stacking energy: -31.713 Base-Backbone interact. energy: 0.585 local terms energy: -70.047114 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -5.167 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: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -93.815987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.815987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.815987 (E_RNA) where: Base-Base interactions energy: -29.876 where: short stacking energy: -26.971 Base-Backbone interact. energy: -0.314 local terms energy: -63.625795 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -334.534832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.534832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.534832 (E_RNA) where: Base-Base interactions energy: -227.593 where: short stacking energy: -96.420 Base-Backbone interact. energy: 0.376 local terms energy: -107.317602 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -324.301046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.301046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.301046 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.003 local terms energy: -97.289545 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -313.434028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.434028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.434028 (E_RNA) where: Base-Base interactions energy: -217.016 where: short stacking energy: -90.207 Base-Backbone interact. energy: 0.662 local terms energy: -97.080357 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -23.616 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -320.989869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.989869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.989869 (E_RNA) where: Base-Base interactions energy: -224.193 where: short stacking energy: -83.718 Base-Backbone interact. energy: -0.125 local terms energy: -96.671311 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -26.952 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -310.259933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.259933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.259933 (E_RNA) where: Base-Base interactions energy: -220.062 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.004 local terms energy: -90.194045 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -24.498 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -283.057626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.057626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.057626 (E_RNA) where: Base-Base interactions energy: -194.322 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.047 local terms energy: -88.688795 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -22.459 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -295.447653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.447653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.447653 (E_RNA) where: Base-Base interactions energy: -205.007 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.005 local terms energy: -90.434980 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -125.124010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.124010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.124010 (E_RNA) where: Base-Base interactions energy: -52.639 where: short stacking energy: -52.527 Base-Backbone interact. energy: 0.677 local terms energy: -73.161210 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -115.804940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.804940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.804940 (E_RNA) where: Base-Base interactions energy: -47.233 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.109 local terms energy: -68.462550 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -99.461553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.461553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.461553 (E_RNA) where: Base-Base interactions energy: -41.725 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.156 local terms energy: -57.580865 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -332.814394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.814394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.814394 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -97.626 Base-Backbone interact. energy: -0.002 local terms energy: -101.121422 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -320.916767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.916767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.916767 (E_RNA) where: Base-Base interactions energy: -220.194 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.338 local terms energy: -100.385052 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -28.031 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: 153 Temperature: 1.000000 Total energy: -319.096046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.096046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.096046 (E_RNA) where: Base-Base interactions energy: -222.030 where: short stacking energy: -90.929 Base-Backbone interact. energy: -0.198 local terms energy: -96.868165 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -313.659353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.659353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.659353 (E_RNA) where: Base-Base interactions energy: -226.073 where: short stacking energy: -87.983 Base-Backbone interact. energy: -0.248 local terms energy: -87.337879 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -23.520 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -316.928083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.928083 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.093 local terms energy: -94.466905 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -286.264043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.264043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.264043 (E_RNA) where: Base-Base interactions energy: -194.784 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.623 local terms energy: -90.857071 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -282.625060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.625060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.625060 (E_RNA) where: Base-Base interactions energy: -193.549 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.084 local terms energy: -88.991935 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -23.340 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -118.053785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.053785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.053785 (E_RNA) where: Base-Base interactions energy: -60.012 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.085 local terms energy: -57.957238 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -94.292788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.292788 (E_RNA) where: Base-Base interactions energy: -31.483 where: short stacking energy: -31.483 Base-Backbone interact. energy: -0.836 local terms energy: -61.973976 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -89.389348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.389348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.389348 (E_RNA) where: Base-Base interactions energy: -29.474 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.610 local terms energy: -59.305413 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -328.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.912596 (E_RNA) where: Base-Base interactions energy: -225.815 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.001 local terms energy: -103.096434 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -30.826 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -326.506406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.506406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.506406 (E_RNA) where: Base-Base interactions energy: -229.147 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.011 local terms energy: -97.347694 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -327.926978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.926978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.926978 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.002 local terms energy: -102.602758 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -318.116432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.116432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.116432 (E_RNA) where: Base-Base interactions energy: -225.427 where: short stacking energy: -101.165 Base-Backbone interact. energy: 2.579 local terms energy: -95.268557 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -26.919 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -307.904260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.904260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.904260 (E_RNA) where: Base-Base interactions energy: -210.785 where: short stacking energy: -81.818 Base-Backbone interact. energy: 0.482 local terms energy: -97.601103 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -306.945846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.945846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.945846 (E_RNA) where: Base-Base interactions energy: -211.816 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.292 local terms energy: -94.837285 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -271.216202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.216202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.216202 (E_RNA) where: Base-Base interactions energy: -182.125 where: short stacking energy: -74.071 Base-Backbone interact. energy: -0.198 local terms energy: -88.892698 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -21.724 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -139.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.881272 (E_RNA) where: Base-Base interactions energy: -75.699 where: short stacking energy: -52.905 Base-Backbone interact. energy: -0.151 local terms energy: -64.031340 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -9.902 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -109.450726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.450726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.450726 (E_RNA) where: Base-Base interactions energy: -46.954 where: short stacking energy: -40.544 Base-Backbone interact. energy: -0.267 local terms energy: -62.230268 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -92.215663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.215663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.215663 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -30.161 Base-Backbone interact. energy: -0.031 local terms energy: -60.449616 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -326.956494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.956494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.956494 (E_RNA) where: Base-Base interactions energy: -227.053 where: short stacking energy: -98.762 Base-Backbone interact. energy: -0.150 local terms energy: -99.753623 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -30.743 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -330.729612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.729612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.729612 (E_RNA) where: Base-Base interactions energy: -226.195 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.005 local terms energy: -104.529073 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -321.148272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.148272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148272 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.042 local terms energy: -94.779675 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -24.600 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: 155 Temperature: 1.050000 Total energy: -318.048871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.048871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.048871 (E_RNA) where: Base-Base interactions energy: -221.123 where: short stacking energy: -89.981 Base-Backbone interact. energy: -0.019 local terms energy: -96.907256 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -318.209665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.209665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.209665 (E_RNA) where: Base-Base interactions energy: -225.649 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.085 local terms energy: -92.476203 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -22.507 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -279.722192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.722192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.722192 (E_RNA) where: Base-Base interactions energy: -186.922 where: short stacking energy: -76.894 Base-Backbone interact. energy: -0.232 local terms energy: -92.567808 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -21.240 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -270.690425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.690425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.690425 (E_RNA) where: Base-Base interactions energy: -187.510 where: short stacking energy: -81.033 Base-Backbone interact. energy: 0.259 local terms energy: -83.440343 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -18.516 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -129.184689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184689 (E_RNA) where: Base-Base interactions energy: -64.986 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.927 local terms energy: -63.272202 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -99.279606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.279606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.279606 (E_RNA) where: Base-Base interactions energy: -38.139 where: short stacking energy: -25.400 Base-Backbone interact. energy: -0.321 local terms energy: -60.819575 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -98.331659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.331659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.331659 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -32.284 Base-Backbone interact. energy: -0.409 local terms energy: -57.952808 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -332.497310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.497310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.497310 (E_RNA) where: Base-Base interactions energy: -227.519 where: short stacking energy: -97.904 Base-Backbone interact. energy: 0.887 local terms energy: -105.866116 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -327.042354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.042354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042354 (E_RNA) where: Base-Base interactions energy: -232.645 where: short stacking energy: -90.519 Base-Backbone interact. energy: -0.074 local terms energy: -94.323382 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -317.222983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.222983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.222983 (E_RNA) where: Base-Base interactions energy: -221.738 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.012 local terms energy: -95.472713 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -311.752425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.752425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.752425 (E_RNA) where: Base-Base interactions energy: -215.752 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.351 local terms energy: -95.649759 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -299.182162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.182162 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.458 local terms energy: -91.724215 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -22.876 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -311.819479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.819479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.819479 (E_RNA) where: Base-Base interactions energy: -218.939 where: short stacking energy: -87.822 Base-Backbone interact. energy: 0.615 local terms energy: -93.495631 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -23.278 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -281.162630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.162630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.162630 (E_RNA) where: Base-Base interactions energy: -202.078 where: short stacking energy: -75.282 Base-Backbone interact. energy: -0.973 local terms energy: -78.112000 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -18.764 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -104.732831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.732831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732831 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.375 local terms energy: -56.353573 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -7.465 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -103.445579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.445579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.445579 (E_RNA) where: Base-Base interactions energy: -37.124 where: short stacking energy: -37.124 Base-Backbone interact. energy: -0.194 local terms energy: -66.127748 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -98.187853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.187853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.187853 (E_RNA) where: Base-Base interactions energy: -38.313 where: short stacking energy: -38.008 Base-Backbone interact. energy: 0.374 local terms energy: -60.248609 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -330.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937361 (E_RNA) where: Base-Base interactions energy: -228.359 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.362 local terms energy: -102.215834 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -327.301164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.301164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.301164 (E_RNA) where: Base-Base interactions energy: -230.965 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.017 local terms energy: -96.319126 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -316.799620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.799620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.799620 (E_RNA) where: Base-Base interactions energy: -214.023 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.077 local terms energy: -102.699186 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -309.451029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.451029 (E_RNA) where: Base-Base interactions energy: -221.108 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.231 local terms energy: -88.112297 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -25.337 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -289.125662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.125662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.125662 (E_RNA) where: Base-Base interactions energy: -199.397 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.001 local terms energy: -89.726983 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -20.138 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -302.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.633472 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -86.768 Base-Backbone interact. energy: -0.007 local terms energy: -89.832568 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -303.965825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.965825 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.182 local terms energy: -88.679355 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -27.172 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -117.125111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.125111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.125111 (E_RNA) where: Base-Base interactions energy: -50.085 where: short stacking energy: -50.085 Base-Backbone interact. energy: -0.641 local terms energy: -66.399342 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -116.116143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.116143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.116143 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -26.060 Base-Backbone interact. energy: 1.454 local terms energy: -66.991270 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -4.125 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -92.782688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.782688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.782688 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -18.622 Base-Backbone interact. energy: 1.962 local terms energy: -73.582156 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -338.196314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.196314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.196314 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -100.816 Base-Backbone interact. energy: -0.683 local terms energy: -100.164558 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -320.776723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.776723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.776723 (E_RNA) where: Base-Base interactions energy: -220.230 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.492 local terms energy: -100.054561 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -26.772 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -322.930643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.930643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.930643 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.027 local terms energy: -102.488149 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -30.059 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -308.568569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.568569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.568569 (E_RNA) where: Base-Base interactions energy: -215.938 where: short stacking energy: -93.836 Base-Backbone interact. energy: 0.439 local terms energy: -93.069613 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -25.751 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -294.938807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.938807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.938807 (E_RNA) where: Base-Base interactions energy: -212.947 where: short stacking energy: -90.793 Base-Backbone interact. energy: 0.145 local terms energy: -82.137086 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -306.809540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.809540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.809540 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.094 local terms energy: -82.092484 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -293.421893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.421893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.421893 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -77.006 Base-Backbone interact. energy: -0.258 local terms energy: -84.728357 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -100.581207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.581207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.581207 (E_RNA) where: Base-Base interactions energy: -33.388 where: short stacking energy: -29.493 Base-Backbone interact. energy: -0.266 local terms energy: -66.926831 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -129.700935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.700935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.700935 (E_RNA) where: Base-Base interactions energy: -76.430 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.828 local terms energy: -52.442842 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -9.507 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -100.947468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.947468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.947468 (E_RNA) where: Base-Base interactions energy: -42.416 where: short stacking energy: -34.380 Base-Backbone interact. energy: -0.194 local terms energy: -58.337558 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -327.591845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.591845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.591845 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.003 local terms energy: -107.519932 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -327.191262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.191262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.191262 (E_RNA) where: Base-Base interactions energy: -231.430 where: short stacking energy: -85.159 Base-Backbone interact. energy: -1.192 local terms energy: -94.568699 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -318.652258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.652258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.652258 (E_RNA) where: Base-Base interactions energy: -218.535 where: short stacking energy: -97.047 Base-Backbone interact. energy: 0.464 local terms energy: -100.581224 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -28.395 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: 159 Temperature: 1.050000 Total energy: -311.773187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.773187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.773187 (E_RNA) where: Base-Base interactions energy: -214.038 where: short stacking energy: -83.584 Base-Backbone interact. energy: -0.133 local terms energy: -97.602052 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -27.956 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -312.866024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.866024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.866024 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -96.293 Base-Backbone interact. energy: 1.369 local terms energy: -100.598200 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -15.337 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -308.336802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.336802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.336802 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.000 local terms energy: -97.131924 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -29.358 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -312.678260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.678260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.678260 (E_RNA) where: Base-Base interactions energy: -219.412 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.140 local terms energy: -93.125838 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -107.597126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.597126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.597126 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -31.341 Base-Backbone interact. energy: -0.516 local terms energy: -64.728047 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -92.995247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995247 (E_RNA) where: Base-Base interactions energy: -43.976 where: short stacking energy: -40.995 Base-Backbone interact. energy: 1.813 local terms energy: -50.831873 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -94.784813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.784813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.784813 (E_RNA) where: Base-Base interactions energy: -32.877 where: short stacking energy: -25.945 Base-Backbone interact. energy: -0.331 local terms energy: -61.577117 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -329.193696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.193696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.193696 (E_RNA) where: Base-Base interactions energy: -230.650 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.300 local terms energy: -98.243187 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -26.458 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -328.531449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.531449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.531449 (E_RNA) where: Base-Base interactions energy: -221.825 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.016 local terms energy: -106.690666 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -317.422561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.422561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.422561 (E_RNA) where: Base-Base interactions energy: -222.758 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.036 local terms energy: -94.628985 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -303.793343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.793343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.793343 (E_RNA) where: Base-Base interactions energy: -220.497 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.222 local terms energy: -83.074323 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -21.956 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -305.592168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.592168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.592168 (E_RNA) where: Base-Base interactions energy: -206.303 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.009 local terms energy: -99.280072 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -283.713932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.713932 (E_RNA) where: Base-Base interactions energy: -189.281 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.086 local terms energy: -94.346955 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -279.812336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.812336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.812336 (E_RNA) where: Base-Base interactions energy: -187.736 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.107 local terms energy: -91.969088 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -101.554933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.554933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.554933 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -44.292 Base-Backbone interact. energy: 1.682 local terms energy: -58.944529 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -14.233 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -166.471959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.471959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.471959 (E_RNA) where: Base-Base interactions energy: -88.996 where: short stacking energy: -49.911 Base-Backbone interact. energy: -0.053 local terms energy: -77.422654 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -116.153561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.153561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.153561 (E_RNA) where: Base-Base interactions energy: -67.458 where: short stacking energy: -34.010 Base-Backbone interact. energy: 0.466 local terms energy: -49.161570 where: bonds (distance) C4'-P energy: -8.070 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -4.056 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -333.894519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.894519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.894519 (E_RNA) where: Base-Base interactions energy: -229.279 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.367 local terms energy: -104.248551 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -26.410 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -327.578542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.578542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578542 (E_RNA) where: Base-Base interactions energy: -231.451 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.738 local terms energy: -95.389363 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -318.579892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.579892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.579892 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -94.772 Base-Backbone interact. energy: -1.241 local terms energy: -91.032005 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -318.196406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.196406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.196406 (E_RNA) where: Base-Base interactions energy: -220.179 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.002 local terms energy: -98.014982 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -26.376 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -293.982251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.982251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.982251 (E_RNA) where: Base-Base interactions energy: -204.948 where: short stacking energy: -82.852 Base-Backbone interact. energy: -0.013 local terms energy: -89.021470 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -305.599077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.599077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.599077 (E_RNA) where: Base-Base interactions energy: -207.520 where: short stacking energy: -88.026 Base-Backbone interact. energy: -0.002 local terms energy: -98.076597 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -28.066 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: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -286.442416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.442416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.442416 (E_RNA) where: Base-Base interactions energy: -200.232 where: short stacking energy: -93.331 Base-Backbone interact. energy: -0.045 local terms energy: -86.165567 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -26.344 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: 161 Temperature: 1.250000 Total energy: -167.450581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.450581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.450581 (E_RNA) where: Base-Base interactions energy: -96.066 where: short stacking energy: -55.764 Base-Backbone interact. energy: -0.076 local terms energy: -71.308834 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -10.942 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -97.920324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.920324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.920324 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -32.155 Base-Backbone interact. energy: 0.235 local terms energy: -54.291267 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -6.830 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -93.320382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.320382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.320382 (E_RNA) where: Base-Base interactions energy: -35.759 where: short stacking energy: -26.903 Base-Backbone interact. energy: 0.875 local terms energy: -58.435858 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -11.626 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -335.481167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.481167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.481167 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -92.470 Base-Backbone interact. energy: -0.103 local terms energy: -102.202156 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -323.061467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.061467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.061467 (E_RNA) where: Base-Base interactions energy: -229.435 where: short stacking energy: -90.075 Base-Backbone interact. energy: -0.073 local terms energy: -93.553968 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -11.425 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -322.441637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.441637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.441637 (E_RNA) where: Base-Base interactions energy: -216.414 where: short stacking energy: -94.214 Base-Backbone interact. energy: -0.002 local terms energy: -106.025631 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -312.463039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.463039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.463039 (E_RNA) where: Base-Base interactions energy: -212.267 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.541 local terms energy: -99.654377 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -318.980859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.980859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.980859 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.002 local terms energy: -93.910282 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -27.651 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -304.126044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.126044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.126044 (E_RNA) where: Base-Base interactions energy: -214.882 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.026 local terms energy: -89.218600 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -291.955714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.955714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.955714 (E_RNA) where: Base-Base interactions energy: -202.406 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.311 local terms energy: -89.238360 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -154.130602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.130602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.130602 (E_RNA) where: Base-Base interactions energy: -93.201 where: short stacking energy: -48.297 Base-Backbone interact. energy: -0.445 local terms energy: -60.484759 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -91.521599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.521599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.521599 (E_RNA) where: Base-Base interactions energy: -43.414 where: short stacking energy: -32.836 Base-Backbone interact. energy: -0.288 local terms energy: -47.819710 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -85.180944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.180944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.180944 (E_RNA) where: Base-Base interactions energy: -42.145 where: short stacking energy: -23.807 Base-Backbone interact. energy: 0.397 local terms energy: -43.432272 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -326.926489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.926489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.926489 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.000 local terms energy: -101.978954 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.043 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -323.986650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.986650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.986650 (E_RNA) where: Base-Base interactions energy: -226.236 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.006 local terms energy: -97.744974 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -321.447464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.447464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.447464 (E_RNA) where: Base-Base interactions energy: -217.466 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.592 local terms energy: -103.389030 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -307.893761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.893761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.893761 (E_RNA) where: Base-Base interactions energy: -215.417 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.045 local terms energy: -92.432150 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -29.563 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -316.335113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.335113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.335113 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.012 local terms energy: -93.771757 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -308.429339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.429339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.429339 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -91.701 Base-Backbone interact. energy: 0.561 local terms energy: -99.197608 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -300.124544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.124544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.124544 (E_RNA) where: Base-Base interactions energy: -206.737 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.100 local terms energy: -93.288384 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.606 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: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -165.483956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.483956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.483956 (E_RNA) where: Base-Base interactions energy: -99.960 where: short stacking energy: -49.026 Base-Backbone interact. energy: -0.714 local terms energy: -64.809215 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -98.424220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.424220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.424220 (E_RNA) where: Base-Base interactions energy: -39.905 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.123 local terms energy: -58.396226 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -106.612308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.612308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.612308 (E_RNA) where: Base-Base interactions energy: -33.803 where: short stacking energy: -33.803 Base-Backbone interact. energy: 0.159 local terms energy: -72.967600 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -7.519 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: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -326.473339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.473339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.473339 (E_RNA) where: Base-Base interactions energy: -230.716 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.088 local terms energy: -95.669651 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -24.928 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -322.242495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.242495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.242495 (E_RNA) where: Base-Base interactions energy: -221.155 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.003 local terms energy: -101.084194 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -318.036396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.036396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.036396 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.412 local terms energy: -92.391915 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -20.378 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -304.477346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.477346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.477346 (E_RNA) where: Base-Base interactions energy: -209.202 where: short stacking energy: -89.356 Base-Backbone interact. energy: -1.395 local terms energy: -93.880290 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -301.177636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.177636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.177636 (E_RNA) where: Base-Base interactions energy: -221.241 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.042 local terms energy: -79.895200 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -12.902 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: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -289.275106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.275106 (E_RNA) where: Base-Base interactions energy: -205.291 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.246 local terms energy: -83.738042 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -290.636123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.636123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.636123 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.148 local terms energy: -90.511690 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -173.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.575389 (E_RNA) where: Base-Base interactions energy: -105.632 where: short stacking energy: -52.990 Base-Backbone interact. energy: 0.650 local terms energy: -68.593677 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -11.083 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -99.703594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.703594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.703594 (E_RNA) where: Base-Base interactions energy: -33.309 where: short stacking energy: -33.309 Base-Backbone interact. energy: -2.447 local terms energy: -63.948336 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -94.878261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.878261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878261 (E_RNA) where: Base-Base interactions energy: -25.005 where: short stacking energy: -20.448 Base-Backbone interact. energy: -0.225 local terms energy: -69.647783 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -2.564 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -323.394199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.394199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.394199 (E_RNA) where: Base-Base interactions energy: -224.751 where: short stacking energy: -95.320 Base-Backbone interact. energy: -0.734 local terms energy: -97.909481 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -321.419720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.419720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.419720 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.359 local terms energy: -97.648998 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -333.240659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.240659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.240659 (E_RNA) where: Base-Base interactions energy: -228.503 where: short stacking energy: -102.682 Base-Backbone interact. energy: -0.001 local terms energy: -104.736122 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -318.282368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.282368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.282368 (E_RNA) where: Base-Base interactions energy: -223.099 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.004 local terms energy: -95.180021 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -10.742 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -300.398146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.398146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.398146 (E_RNA) where: Base-Base interactions energy: -209.274 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.008 local terms energy: -91.115664 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -294.069113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.069113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.069113 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.238 local terms energy: -92.859610 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -298.751240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.751240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.751240 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.396 local terms energy: -93.653580 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -198.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.994875 (E_RNA) where: Base-Base interactions energy: -132.463 where: short stacking energy: -60.434 Base-Backbone interact. energy: -0.358 local terms energy: -66.174353 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -99.611354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.611354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.611354 (E_RNA) where: Base-Base interactions energy: -40.680 where: short stacking energy: -25.682 Base-Backbone interact. energy: -0.355 local terms energy: -58.576885 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -85.969493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.969493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.969493 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.256 local terms energy: -45.470301 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -328.527932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.527932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.527932 (E_RNA) where: Base-Base interactions energy: -221.831 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.005 local terms energy: -106.692060 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -30.878 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -321.842587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.842587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.842587 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.343 local terms energy: -98.548623 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -25.431 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -326.094321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.094321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.094321 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.003 local terms energy: -101.528641 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -313.436325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.436325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.436325 (E_RNA) where: Base-Base interactions energy: -227.316 where: short stacking energy: -90.802 Base-Backbone interact. energy: -1.216 local terms energy: -84.904018 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -22.942 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -311.369020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.369020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.369020 (E_RNA) where: Base-Base interactions energy: -218.080 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.860 local terms energy: -92.429401 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -279.591645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.591645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.591645 (E_RNA) where: Base-Base interactions energy: -189.450 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.266 local terms energy: -89.875168 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -284.782183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.782183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.782183 (E_RNA) where: Base-Base interactions energy: -196.526 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.050 local terms energy: -88.206329 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -24.132 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -184.369240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.369240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.369240 (E_RNA) where: Base-Base interactions energy: -130.825 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.137 local terms energy: -53.406657 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -103.861947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.861947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.861947 (E_RNA) where: Base-Base interactions energy: -48.013 where: short stacking energy: -44.597 Base-Backbone interact. energy: -0.236 local terms energy: -55.613314 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -6.507 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: 166 Temperature: 1.350000 Total energy: -85.436117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.436117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.436117 (E_RNA) where: Base-Base interactions energy: -22.472 where: short stacking energy: -22.929 Base-Backbone interact. energy: -0.435 local terms energy: -62.529849 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -326.504483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.504483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.504483 (E_RNA) where: Base-Base interactions energy: -221.909 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.246 local terms energy: -104.349482 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -27.202 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -328.883832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.883832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.883832 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.361 local terms energy: -95.599553 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -330.800994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.800994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.800994 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -87.094 Base-Backbone interact. energy: 0.101 local terms energy: -98.590115 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -21.589 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -319.095549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.095549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.095549 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.097 local terms energy: -94.698329 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -307.902863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.902863 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -86.048 Base-Backbone interact. energy: 1.491 local terms energy: -99.961925 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -28.163 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -270.267220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.267220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.267220 (E_RNA) where: Base-Base interactions energy: -188.148 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.470 local terms energy: -81.649141 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -285.223938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.223938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.223938 (E_RNA) where: Base-Base interactions energy: -202.986 where: short stacking energy: -82.093 Base-Backbone interact. energy: -1.154 local terms energy: -81.083607 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -103.256518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.256518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.256518 (E_RNA) where: Base-Base interactions energy: -42.457 where: short stacking energy: -29.304 Base-Backbone interact. energy: 2.926 local terms energy: -63.725594 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: 0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -136.575655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.575655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.575655 (E_RNA) where: Base-Base interactions energy: -83.000 where: short stacking energy: -46.337 Base-Backbone interact. energy: 3.787 local terms energy: -57.362838 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -90.923593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.923593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.923593 (E_RNA) where: Base-Base interactions energy: -27.203 where: short stacking energy: -22.999 Base-Backbone interact. energy: 0.085 local terms energy: -63.806001 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -3.764 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -329.488572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.488572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.488572 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -98.258 Base-Backbone interact. energy: -0.108 local terms energy: -94.494313 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -22.609 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -329.578291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.578291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.578291 (E_RNA) where: Base-Base interactions energy: -222.699 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.004 local terms energy: -106.875759 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -318.546209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.546209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.546209 (E_RNA) where: Base-Base interactions energy: -224.902 where: short stacking energy: -90.792 Base-Backbone interact. energy: -0.116 local terms energy: -93.527675 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -23.273 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -323.471372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.471372 (E_RNA) where: Base-Base interactions energy: -228.127 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.016 local terms energy: -95.328123 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.425 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -316.856151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.856151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.856151 (E_RNA) where: Base-Base interactions energy: -218.346 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.412 local terms energy: -98.098118 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -269.843882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.843882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.843882 (E_RNA) where: Base-Base interactions energy: -188.006 where: short stacking energy: -71.500 Base-Backbone interact. energy: -0.150 local terms energy: -81.688239 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -13.867 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: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -273.322203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.322203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.322203 (E_RNA) where: Base-Base interactions energy: -192.036 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.484 local terms energy: -80.802151 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -104.688679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.688679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.688679 (E_RNA) where: Base-Base interactions energy: -28.823 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.328 local terms energy: -75.538637 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -114.686625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.686625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.686625 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.210 local terms energy: -63.157142 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -94.800511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.800511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.800511 (E_RNA) where: Base-Base interactions energy: -45.517 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.315 local terms energy: -48.968815 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: 5.409 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -329.289187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.289187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.289187 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.062 local terms energy: -89.365780 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -23.410 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -322.967359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.967359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.967359 (E_RNA) where: Base-Base interactions energy: -223.310 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.007 local terms energy: -99.651220 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -321.361980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.361980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.361980 (E_RNA) where: Base-Base interactions energy: -226.911 where: short stacking energy: -102.211 Base-Backbone interact. energy: -0.003 local terms energy: -94.447245 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -27.388 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -318.978491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978491 (E_RNA) where: Base-Base interactions energy: -226.035 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.216 local terms energy: -92.727799 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -319.923178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.923178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.923178 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.001 local terms energy: -92.462033 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -279.173940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.173940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.173940 (E_RNA) where: Base-Base interactions energy: -191.445 where: short stacking energy: -85.595 Base-Backbone interact. energy: 1.271 local terms energy: -88.999875 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -284.462659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.462659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.462659 (E_RNA) where: Base-Base interactions energy: -206.423 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.543 local terms energy: -77.496191 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -105.168150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.168150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.168150 (E_RNA) where: Base-Base interactions energy: -45.306 where: short stacking energy: -43.911 Base-Backbone interact. energy: -0.131 local terms energy: -59.731603 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -95.087895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.087895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.087895 (E_RNA) where: Base-Base interactions energy: -33.768 where: short stacking energy: -31.158 Base-Backbone interact. energy: -1.141 local terms energy: -60.178937 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -100.807335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.807335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.807335 (E_RNA) where: Base-Base interactions energy: -40.456 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.098 local terms energy: -60.253087 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -327.210227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.210227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.210227 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.008 local terms energy: -105.272070 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -15.939 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: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -321.843032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.843032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.843032 (E_RNA) where: Base-Base interactions energy: -224.937 where: short stacking energy: -99.266 Base-Backbone interact. energy: 2.463 local terms energy: -99.369259 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -323.052608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.052608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.052608 (E_RNA) where: Base-Base interactions energy: -215.566 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.101 local terms energy: -107.385647 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -320.141925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.141925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.141925 (E_RNA) where: Base-Base interactions energy: -221.090 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.085 local terms energy: -98.967568 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -299.889370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.889370 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -96.012 Base-Backbone interact. energy: -0.036 local terms energy: -81.640836 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -310.110537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.110537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.110537 (E_RNA) where: Base-Base interactions energy: -216.059 where: short stacking energy: -94.575 Base-Backbone interact. energy: -0.176 local terms energy: -93.875504 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -282.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.463872 (E_RNA) where: Base-Base interactions energy: -188.107 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.231 local terms energy: -94.126395 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -19.149 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: 170 Temperature: 1.250000 Total energy: -111.811852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.811852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.811852 (E_RNA) where: Base-Base interactions energy: -38.473 where: short stacking energy: -38.120 Base-Backbone interact. energy: -0.137 local terms energy: -73.201586 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -99.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.431716 (E_RNA) where: Base-Base interactions energy: -40.849 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.160 local terms energy: -58.422470 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.603 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -101.561619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.561619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561619 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.136 local terms energy: -62.114160 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: 0.738 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -333.963913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.963913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.963913 (E_RNA) where: Base-Base interactions energy: -232.766 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.005 local terms energy: -101.193423 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -333.022477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.022477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.022477 (E_RNA) where: Base-Base interactions energy: -230.559 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.516 local terms energy: -101.947521 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -26.761 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -309.381111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.381111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.381111 (E_RNA) where: Base-Base interactions energy: -224.591 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.101 local terms energy: -84.688845 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -22.551 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -307.836336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.836336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.836336 (E_RNA) where: Base-Base interactions energy: -214.620 where: short stacking energy: -85.596 Base-Backbone interact. energy: -0.007 local terms energy: -93.209441 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -301.635487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.635487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.635487 (E_RNA) where: Base-Base interactions energy: -204.836 where: short stacking energy: -88.048 Base-Backbone interact. energy: -0.540 local terms energy: -96.258857 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -11.170 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -310.766716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.766716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.766716 (E_RNA) where: Base-Base interactions energy: -218.414 where: short stacking energy: -92.555 Base-Backbone interact. energy: -0.086 local terms energy: -92.266818 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -28.425 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -293.912547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912547 (E_RNA) where: Base-Base interactions energy: -201.763 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.045 local terms energy: -92.104692 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -24.309 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -104.710394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.710394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.710394 (E_RNA) where: Base-Base interactions energy: -34.272 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.125 local terms energy: -70.313883 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -11.205 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -97.724262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.724262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.724262 (E_RNA) where: Base-Base interactions energy: -30.573 where: short stacking energy: -24.354 Base-Backbone interact. energy: -0.067 local terms energy: -67.084071 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -9.186 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: 171 Temperature: 1.350000 Total energy: -106.295423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.295423 (E_RNA) where: Base-Base interactions energy: -42.791 where: short stacking energy: -38.598 Base-Backbone interact. energy: 1.365 local terms energy: -64.869932 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -325.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.815707 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -88.826 Base-Backbone interact. energy: -1.046 local terms energy: -94.129199 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -330.822108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.822108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.822108 (E_RNA) where: Base-Base interactions energy: -228.663 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.107 local terms energy: -102.051414 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -322.532979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.532979 (E_RNA) where: Base-Base interactions energy: -220.782 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.615 local terms energy: -101.135479 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -27.673 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -320.377011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.377011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.377011 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.016 local terms energy: -98.420900 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -30.923 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -308.340716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.340716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.340716 (E_RNA) where: Base-Base interactions energy: -215.215 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.001 local terms energy: -93.124579 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -298.131383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.131383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.131383 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.287 local terms energy: -76.768365 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -305.798435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.798435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.798435 (E_RNA) where: Base-Base interactions energy: -215.242 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.315 local terms energy: -90.242113 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -25.292 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -110.240236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.240236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.240236 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -36.387 Base-Backbone interact. energy: 0.140 local terms energy: -67.337021 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -105.145387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.145387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.145387 (E_RNA) where: Base-Base interactions energy: -38.545 where: short stacking energy: -38.545 Base-Backbone interact. energy: -0.330 local terms energy: -66.270050 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -92.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.935858 (E_RNA) where: Base-Base interactions energy: -33.474 where: short stacking energy: -29.061 Base-Backbone interact. energy: -0.299 local terms energy: -59.162919 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: 1.749 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -323.158372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.158372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.158372 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.003 local terms energy: -99.682978 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -325.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083713 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.004 local terms energy: -98.248039 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -27.882 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -325.675806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.675806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.675806 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.749 local terms energy: -91.999142 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -311.709925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.709925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.709925 (E_RNA) where: Base-Base interactions energy: -221.185 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.048 local terms energy: -90.476958 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -309.933499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.933499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933499 (E_RNA) where: Base-Base interactions energy: -213.520 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.068 local terms energy: -96.345956 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -306.057239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.057239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.057239 (E_RNA) where: Base-Base interactions energy: -218.066 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.823 local terms energy: -87.168446 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -9.011 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: 173 Temperature: 1.200000 Total energy: -293.868925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.868925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.868925 (E_RNA) where: Base-Base interactions energy: -203.963 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.063 local terms energy: -89.843074 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -27.027 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -91.467113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.467113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.467113 (E_RNA) where: Base-Base interactions energy: -27.910 where: short stacking energy: -27.910 Base-Backbone interact. energy: -0.445 local terms energy: -63.112297 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -104.595493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.595493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.595493 (E_RNA) where: Base-Base interactions energy: -46.536 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.914 local terms energy: -57.145333 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -103.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.570958 (E_RNA) where: Base-Base interactions energy: -43.302 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.110 local terms energy: -60.158917 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.082 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: 174 Temperature: 0.900000 Total energy: -339.731568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.731568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.731568 (E_RNA) where: Base-Base interactions energy: -237.071 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.001 local terms energy: -102.659468 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -30.872 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -334.262960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.262960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.262960 (E_RNA) where: Base-Base interactions energy: -230.083 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.000 local terms energy: -104.179900 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -321.102789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.102789 (E_RNA) where: Base-Base interactions energy: -220.575 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.214 local terms energy: -100.314232 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -320.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.559326 (E_RNA) where: Base-Base interactions energy: -221.746 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.054 local terms energy: -98.759497 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -299.824243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.824243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824243 (E_RNA) where: Base-Base interactions energy: -215.873 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.119 local terms energy: -83.833003 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -308.195014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.195014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.195014 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -89.266 Base-Backbone interact. energy: -0.008 local terms energy: -95.112357 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -281.171740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.171740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.171740 (E_RNA) where: Base-Base interactions energy: -193.799 where: short stacking energy: -75.846 Base-Backbone interact. energy: -0.849 local terms energy: -86.523413 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -16.716 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -103.575045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.575045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.575045 (E_RNA) where: Base-Base interactions energy: -34.510 where: short stacking energy: -31.207 Base-Backbone interact. energy: -0.298 local terms energy: -68.766931 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -98.891272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.891272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.891272 (E_RNA) where: Base-Base interactions energy: -30.573 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.470 local terms energy: -67.848633 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -98.652157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.652157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652157 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -36.310 Base-Backbone interact. energy: -0.025 local terms energy: -62.317029 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -334.518438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.518438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.518438 (E_RNA) where: Base-Base interactions energy: -236.707 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.148 local terms energy: -97.662703 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -28.104 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -329.812574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.812574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.812574 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.170 local terms energy: -100.036013 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -13.064 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -321.437018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.437018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.437018 (E_RNA) where: Base-Base interactions energy: -230.945 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.185 local terms energy: -90.307104 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -322.076193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076193 (E_RNA) where: Base-Base interactions energy: -225.958 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.374 local terms energy: -95.744148 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -306.403495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.403495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.403495 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.032 local terms energy: -90.536624 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -288.585500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.585500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.585500 (E_RNA) where: Base-Base interactions energy: -197.147 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.211 local terms energy: -91.227989 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -18.088 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -290.960187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.960187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.960187 (E_RNA) where: Base-Base interactions energy: -223.451 where: short stacking energy: -85.630 Base-Backbone interact. energy: 0.801 local terms energy: -68.310007 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -113.825583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.825583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.825583 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -43.850 Base-Backbone interact. energy: -0.144 local terms energy: -69.831913 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -95.012061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.012061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.012061 (E_RNA) where: Base-Base interactions energy: -39.097 where: short stacking energy: -21.251 Base-Backbone interact. energy: -0.166 local terms energy: -55.749457 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -0.370 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: 175 Temperature: 1.350000 Total energy: -102.940539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.940539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.940539 (E_RNA) where: Base-Base interactions energy: -40.052 where: short stacking energy: -35.294 Base-Backbone interact. energy: 2.809 local terms energy: -65.697480 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -5.460 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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -339.119243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.119243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.119243 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -97.698 Base-Backbone interact. energy: 0.112 local terms energy: -104.368466 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -12.396 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -325.995208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.995208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.995208 (E_RNA) where: Base-Base interactions energy: -223.967 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.002 local terms energy: -102.026346 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -320.284644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.284644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.284644 (E_RNA) where: Base-Base interactions energy: -223.208 where: short stacking energy: -92.894 Base-Backbone interact. energy: 0.540 local terms energy: -97.616935 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -26.116 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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -322.016313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.016313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.016313 (E_RNA) where: Base-Base interactions energy: -235.616 where: short stacking energy: -87.369 Base-Backbone interact. energy: -0.217 local terms energy: -86.183329 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -312.872950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.872950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.872950 (E_RNA) where: Base-Base interactions energy: -224.009 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.001 local terms energy: -88.862909 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -294.072723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.072723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072723 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -82.292 Base-Backbone interact. energy: -0.101 local terms energy: -86.971578 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -280.248832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.248832 (E_RNA) where: Base-Base interactions energy: -193.556 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.338 local terms energy: -86.354805 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -109.064506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.064506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.064506 (E_RNA) where: Base-Base interactions energy: -42.388 where: short stacking energy: -37.159 Base-Backbone interact. energy: -0.459 local terms energy: -66.218236 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -94.656325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.656325 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -35.324 Base-Backbone interact. energy: -0.279 local terms energy: -53.681298 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -11.781 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -106.715743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.715743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.715743 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -37.608 Base-Backbone interact. energy: -0.159 local terms energy: -65.365264 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -2.100 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -330.319809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.319809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.319809 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.872 local terms energy: -91.060871 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -328.398092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.398092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.398092 (E_RNA) where: Base-Base interactions energy: -226.224 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.163 local terms energy: -102.010979 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -319.428040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.428040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.428040 (E_RNA) where: Base-Base interactions energy: -219.213 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.002 local terms energy: -100.212408 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -25.916 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: 177 Temperature: 1.050000 Total energy: -320.078553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.078553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.078553 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.030 local terms energy: -92.584378 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -306.626899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.626899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.626899 (E_RNA) where: Base-Base interactions energy: -207.659 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.009 local terms energy: -98.958214 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -23.058 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: 177 Temperature: 1.150000 Total energy: -268.852339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.852339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.852339 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.298 local terms energy: -82.487874 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -15.032 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -276.752275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.752275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.752275 (E_RNA) where: Base-Base interactions energy: -183.858 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.088 local terms energy: -92.807080 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -21.239 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -114.701760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.701760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.701760 (E_RNA) where: Base-Base interactions energy: -54.415 where: short stacking energy: -30.760 Base-Backbone interact. energy: -0.569 local terms energy: -59.717841 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -107.885785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.885785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.885785 (E_RNA) where: Base-Base interactions energy: -55.815 where: short stacking energy: -41.727 Base-Backbone interact. energy: 0.099 local terms energy: -52.169812 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -109.773023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.773023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.773023 (E_RNA) where: Base-Base interactions energy: -55.090 where: short stacking energy: -34.982 Base-Backbone interact. energy: -0.312 local terms energy: -54.370618 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -11.552 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -332.237781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237781 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -86.573 Base-Backbone interact. energy: -0.224 local terms energy: -91.768635 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -22.542 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -330.021745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.021745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.021745 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.748 local terms energy: -101.763004 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -324.972117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.972117 (E_RNA) where: Base-Base interactions energy: -224.724 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.241 local terms energy: -100.007860 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -320.500324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.500324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.500324 (E_RNA) where: Base-Base interactions energy: -225.077 where: short stacking energy: -100.063 Base-Backbone interact. energy: -0.044 local terms energy: -95.378501 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -316.434455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.434455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.434455 (E_RNA) where: Base-Base interactions energy: -221.493 where: short stacking energy: -97.576 Base-Backbone interact. energy: -0.169 local terms energy: -94.772798 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -25.082 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -276.552573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.552573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.552573 (E_RNA) where: Base-Base interactions energy: -190.698 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.111 local terms energy: -85.744306 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -290.470603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.470603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.470603 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.018 local terms energy: -86.014666 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -125.587310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.587310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.587310 (E_RNA) where: Base-Base interactions energy: -51.174 where: short stacking energy: -37.994 Base-Backbone interact. energy: -1.246 local terms energy: -73.166587 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -105.010871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.010871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.010871 (E_RNA) where: Base-Base interactions energy: -43.598 where: short stacking energy: -37.109 Base-Backbone interact. energy: -0.353 local terms energy: -61.059734 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -4.348 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -89.958009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.958009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.958009 (E_RNA) where: Base-Base interactions energy: -41.374 where: short stacking energy: -23.001 Base-Backbone interact. energy: 0.640 local terms energy: -49.223590 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -333.342463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.342463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.342463 (E_RNA) where: Base-Base interactions energy: -236.907 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.221 local terms energy: -96.214965 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -325.222557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.222557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.222557 (E_RNA) where: Base-Base interactions energy: -226.828 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.093 local terms energy: -98.301626 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -314.697196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.697196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.697196 (E_RNA) where: Base-Base interactions energy: -216.823 where: short stacking energy: -94.545 Base-Backbone interact. energy: -0.223 local terms energy: -97.650801 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -308.330436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.330436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.330436 (E_RNA) where: Base-Base interactions energy: -214.857 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.802 local terms energy: -92.671758 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -21.327 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -307.251445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.251445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.251445 (E_RNA) where: Base-Base interactions energy: -218.173 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.206 local terms energy: -88.872727 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -308.895526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.895526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.895526 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.236 local terms energy: -87.509049 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -291.790342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.790342 (E_RNA) where: Base-Base interactions energy: -203.739 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.019 local terms energy: -88.032848 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -110.947623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.947623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.947623 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -53.533 Base-Backbone interact. energy: -0.569 local terms energy: -56.425117 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -10.784 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: 179 Temperature: 1.300000 Total energy: -100.378518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.378518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.378518 (E_RNA) where: Base-Base interactions energy: -32.058 where: short stacking energy: -29.399 Base-Backbone interact. energy: -0.698 local terms energy: -67.623281 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -2.635 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -91.961543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.961543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.961543 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -29.472 Base-Backbone interact. energy: -0.530 local terms energy: -54.921965 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -3.495 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -335.080037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.080037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.080037 (E_RNA) where: Base-Base interactions energy: -229.101 where: short stacking energy: -100.631 Base-Backbone interact. energy: -0.222 local terms energy: -105.757256 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -328.219853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.219853 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.092 local terms energy: -104.999866 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -320.507213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.507213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.507213 (E_RNA) where: Base-Base interactions energy: -217.799 where: short stacking energy: -91.407 Base-Backbone interact. energy: 0.059 local terms energy: -102.767021 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -26.546 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -309.540692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.540692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.540692 (E_RNA) where: Base-Base interactions energy: -211.884 where: short stacking energy: -95.020 Base-Backbone interact. energy: -1.543 local terms energy: -96.113811 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -312.709955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.709955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.709955 (E_RNA) where: Base-Base interactions energy: -216.616 where: short stacking energy: -93.378 Base-Backbone interact. energy: 2.207 local terms energy: -98.300744 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -298.868568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.868568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868568 (E_RNA) where: Base-Base interactions energy: -206.068 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.008 local terms energy: -92.792122 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -22.994 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -297.481244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.481244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.481244 (E_RNA) where: Base-Base interactions energy: -208.422 where: short stacking energy: -79.678 Base-Backbone interact. energy: -0.068 local terms energy: -88.990937 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -22.207 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -169.225647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.225647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.225647 (E_RNA) where: Base-Base interactions energy: -100.627 where: short stacking energy: -42.590 Base-Backbone interact. energy: 1.335 local terms energy: -69.934261 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -96.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.577757 (E_RNA) where: Base-Base interactions energy: -27.317 where: short stacking energy: -27.317 Base-Backbone interact. energy: 0.796 local terms energy: -70.056357 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -94.976678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.976678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.976678 (E_RNA) where: Base-Base interactions energy: -38.202 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.391 local terms energy: -56.383178 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -336.539526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.539526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.539526 (E_RNA) where: Base-Base interactions energy: -228.306 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.004 local terms energy: -108.229473 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -30.038 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -332.594809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.594809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.594809 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.003 local terms energy: -99.540787 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -316.462630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.462630 (E_RNA) where: Base-Base interactions energy: -217.418 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.001 local terms energy: -99.044104 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -312.503356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.503356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.503356 (E_RNA) where: Base-Base interactions energy: -220.962 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.068 local terms energy: -91.473765 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -299.083480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.083480 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -89.465 Base-Backbone interact. energy: -0.003 local terms energy: -87.507711 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -276.491039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.491039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.491039 (E_RNA) where: Base-Base interactions energy: -201.566 where: short stacking energy: -79.043 Base-Backbone interact. energy: -0.355 local terms energy: -74.570434 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -19.762 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -286.498524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.498524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.498524 (E_RNA) where: Base-Base interactions energy: -196.039 where: short stacking energy: -78.891 Base-Backbone interact. energy: -1.773 local terms energy: -88.686718 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -202.236353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.236353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.236353 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -65.970 Base-Backbone interact. energy: 0.291 local terms energy: -67.832890 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -10.889 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -106.734626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.734626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734626 (E_RNA) where: Base-Base interactions energy: -45.388 where: short stacking energy: -45.388 Base-Backbone interact. energy: -0.065 local terms energy: -61.281665 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -94.366172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.366172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.366172 (E_RNA) where: Base-Base interactions energy: -39.308 where: short stacking energy: -36.823 Base-Backbone interact. energy: -0.346 local terms energy: -54.712491 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -0.287 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -335.039962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.039962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.039962 (E_RNA) where: Base-Base interactions energy: -231.834 where: short stacking energy: -96.572 Base-Backbone interact. energy: 0.102 local terms energy: -103.308331 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -29.877 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -327.488277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.488277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.488277 (E_RNA) where: Base-Base interactions energy: -227.737 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.095 local terms energy: -99.656507 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.759 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -318.620807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.620807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.620807 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.004 local terms energy: -97.261327 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -300.092570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.092570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.092570 (E_RNA) where: Base-Base interactions energy: -213.524 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.175 local terms energy: -86.394055 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -294.199390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.199390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.199390 (E_RNA) where: Base-Base interactions energy: -209.402 where: short stacking energy: -81.048 Base-Backbone interact. energy: 0.107 local terms energy: -84.904645 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -298.351055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.351055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.351055 (E_RNA) where: Base-Base interactions energy: -209.982 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.355 local terms energy: -88.013983 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -299.166842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.166842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.166842 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -85.811 Base-Backbone interact. energy: 0.530 local terms energy: -94.010493 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -24.710 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -210.093558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.093558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.093558 (E_RNA) where: Base-Base interactions energy: -140.618 where: short stacking energy: -59.571 Base-Backbone interact. energy: -0.761 local terms energy: -68.714403 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -8.717 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: 182 Temperature: 1.300000 Total energy: -96.625525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.625525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.625525 (E_RNA) where: Base-Base interactions energy: -48.416 where: short stacking energy: -34.471 Base-Backbone interact. energy: -0.162 local terms energy: -48.047513 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -118.230892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.230892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.230892 (E_RNA) where: Base-Base interactions energy: -43.577 where: short stacking energy: -40.121 Base-Backbone interact. energy: -0.390 local terms energy: -74.263265 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -7.707 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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -330.028814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.028814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.028814 (E_RNA) where: Base-Base interactions energy: -231.005 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.071 local terms energy: -98.953189 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -327.835776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.835776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.835776 (E_RNA) where: Base-Base interactions energy: -227.289 where: short stacking energy: -104.556 Base-Backbone interact. energy: -0.016 local terms energy: -100.530852 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -326.308297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.308297 (E_RNA) where: Base-Base interactions energy: -229.871 where: short stacking energy: -100.310 Base-Backbone interact. energy: -0.121 local terms energy: -96.315674 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -311.044652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.044652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.044652 (E_RNA) where: Base-Base interactions energy: -216.224 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.082 local terms energy: -94.738915 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -21.540 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -306.007429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.007429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.007429 (E_RNA) where: Base-Base interactions energy: -211.195 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.041 local terms energy: -94.771508 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -25.657 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -300.947123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.947123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.947123 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -78.486 Base-Backbone interact. energy: -0.565 local terms energy: -95.881633 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -27.952 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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -298.637335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.637335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.637335 (E_RNA) where: Base-Base interactions energy: -215.191 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.096 local terms energy: -83.349652 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -196.334410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.334410 (E_RNA) where: Base-Base interactions energy: -128.625 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.061 local terms energy: -67.648377 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -105.017010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.017010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.017010 (E_RNA) where: Base-Base interactions energy: -33.062 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.101 local terms energy: -71.854332 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -116.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.115501 (E_RNA) where: Base-Base interactions energy: -62.604 where: short stacking energy: -38.464 Base-Backbone interact. energy: -0.188 local terms energy: -53.324211 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -8.105 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -326.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.255113 (E_RNA) where: Base-Base interactions energy: -228.786 where: short stacking energy: -97.832 Base-Backbone interact. energy: -0.007 local terms energy: -97.462190 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -24.503 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -324.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.744500 (E_RNA) where: Base-Base interactions energy: -231.804 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.190 local terms energy: -92.750675 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -319.798765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.798765 (E_RNA) where: Base-Base interactions energy: -225.132 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.037 local terms energy: -94.629942 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -24.940 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -309.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.766762 (E_RNA) where: Base-Base interactions energy: -216.656 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.780 local terms energy: -92.330430 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -317.316033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316033 (E_RNA) where: Base-Base interactions energy: -221.458 where: short stacking energy: -92.860 Base-Backbone interact. energy: 0.228 local terms energy: -96.085530 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -302.226111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.226111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.226111 (E_RNA) where: Base-Base interactions energy: -217.986 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.477 local terms energy: -83.762889 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -26.477 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -294.767573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.767573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.767573 (E_RNA) where: Base-Base interactions energy: -203.634 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.001 local terms energy: -91.131803 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -213.874474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.874474 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -70.436 Base-Backbone interact. energy: -0.091 local terms energy: -68.628462 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -111.349087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.349087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.349087 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -25.564 Base-Backbone interact. energy: -0.160 local terms energy: -54.206472 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -7.644 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -93.135777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.135777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.135777 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.040 local terms energy: -51.273056 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -16.402 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -335.649701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.649701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.649701 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -92.004 Base-Backbone interact. energy: 1.259 local terms energy: -99.669938 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -25.294 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -326.692468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.692468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.692468 (E_RNA) where: Base-Base interactions energy: -230.713 where: short stacking energy: -92.434 Base-Backbone interact. energy: 2.037 local terms energy: -98.016126 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -311.512661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.512661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.512661 (E_RNA) where: Base-Base interactions energy: -214.241 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.118 local terms energy: -97.153117 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -28.163 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -317.735147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.735147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.735147 (E_RNA) where: Base-Base interactions energy: -215.357 where: short stacking energy: -88.898 Base-Backbone interact. energy: -0.015 local terms energy: -102.362739 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -24.920 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -297.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.709749 (E_RNA) where: Base-Base interactions energy: -212.263 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.145 local terms energy: -85.301734 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -22.246 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -284.256750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.256750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.256750 (E_RNA) where: Base-Base interactions energy: -198.334 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.209 local terms energy: -85.713447 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -23.153 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -287.824236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.824236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.824236 (E_RNA) where: Base-Base interactions energy: -203.220 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.229 local terms energy: -84.375067 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -19.896 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -224.916290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.916290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.916290 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -56.127 Base-Backbone interact. energy: -0.260 local terms energy: -74.578954 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -9.562 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -151.487580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.487580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.487580 (E_RNA) where: Base-Base interactions energy: -79.590 where: short stacking energy: -47.185 Base-Backbone interact. energy: -0.234 local terms energy: -71.663849 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -8.827 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -88.581490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.581490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.581490 (E_RNA) where: Base-Base interactions energy: -35.814 where: short stacking energy: -23.460 Base-Backbone interact. energy: -0.039 local terms energy: -52.728383 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -4.597 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -336.111314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.111314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.111314 (E_RNA) where: Base-Base interactions energy: -235.308 where: short stacking energy: -97.475 Base-Backbone interact. energy: -0.003 local terms energy: -100.799745 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -311.102868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.102868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.102868 (E_RNA) where: Base-Base interactions energy: -213.768 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.487 local terms energy: -96.848751 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -321.980351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980351 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -90.052 Base-Backbone interact. energy: -0.512 local terms energy: -96.037324 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -304.752853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.752853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.752853 (E_RNA) where: Base-Base interactions energy: -214.849 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.019 local terms energy: -89.885255 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -27.834 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -303.026692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.026692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.026692 (E_RNA) where: Base-Base interactions energy: -212.244 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.302 local terms energy: -90.480615 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -24.277 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -296.117201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.117201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.117201 (E_RNA) where: Base-Base interactions energy: -211.395 where: short stacking energy: -85.750 Base-Backbone interact. energy: -0.202 local terms energy: -84.519598 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -20.034 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -296.499335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.499335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.499335 (E_RNA) where: Base-Base interactions energy: -204.560 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.013 local terms energy: -91.926737 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -21.742 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -232.665829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.665829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.665829 (E_RNA) where: Base-Base interactions energy: -156.142 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.022 local terms energy: -76.501867 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -98.315904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.315904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.315904 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -22.667 Base-Backbone interact. energy: -0.104 local terms energy: -62.311704 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -133.068159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.068159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.068159 (E_RNA) where: Base-Base interactions energy: -76.915 where: short stacking energy: -40.125 Base-Backbone interact. energy: -0.059 local terms energy: -56.093765 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -1.151 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -335.399053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.399053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.399053 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -97.273 Base-Backbone interact. energy: -0.079 local terms energy: -100.923272 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -322.764252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.764252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764252 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.002 local terms energy: -92.435120 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.128 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -309.578862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.578862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.578862 (E_RNA) where: Base-Base interactions energy: -228.753 where: short stacking energy: -93.199 Base-Backbone interact. energy: 0.042 local terms energy: -80.867762 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -316.620792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.620792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.620792 (E_RNA) where: Base-Base interactions energy: -220.188 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.003 local terms energy: -96.429757 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -309.075244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.075244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.075244 (E_RNA) where: Base-Base interactions energy: -217.035 where: short stacking energy: -92.982 Base-Backbone interact. energy: -0.086 local terms energy: -91.954545 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -306.755599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.755599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.755599 (E_RNA) where: Base-Base interactions energy: -212.162 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.060 local terms energy: -94.534542 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -273.655355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.655355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.655355 (E_RNA) where: Base-Base interactions energy: -186.579 where: short stacking energy: -74.151 Base-Backbone interact. energy: -0.098 local terms energy: -86.978429 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -16.782 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -242.738737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.738737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.738737 (E_RNA) where: Base-Base interactions energy: -167.005 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.291 local terms energy: -75.442112 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -92.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.351612 (E_RNA) where: Base-Base interactions energy: -23.619 where: short stacking energy: -14.828 Base-Backbone interact. energy: -0.527 local terms energy: -68.205430 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -91.728505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.728505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.728505 (E_RNA) where: Base-Base interactions energy: -37.658 where: short stacking energy: -36.920 Base-Backbone interact. energy: 1.395 local terms energy: -55.465177 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -2.046 tors. eta vs tors. theta energy: -6.650 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -327.922610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.922610 (E_RNA) where: Base-Base interactions energy: -229.371 where: short stacking energy: -101.782 Base-Backbone interact. energy: 1.601 local terms energy: -100.152267 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -333.481383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.481383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.481383 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.059 local terms energy: -95.464623 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -23.456 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: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -318.340730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.340730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.340730 (E_RNA) where: Base-Base interactions energy: -219.084 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.343 local terms energy: -98.914159 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -309.211698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.211698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.211698 (E_RNA) where: Base-Base interactions energy: -214.756 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.849 local terms energy: -93.607339 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -313.720352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.720352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.720352 (E_RNA) where: Base-Base interactions energy: -218.820 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.001 local terms energy: -94.899936 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -296.091083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.091083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.091083 (E_RNA) where: Base-Base interactions energy: -205.534 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.690 local terms energy: -89.867652 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -289.383896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.383896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.383896 (E_RNA) where: Base-Base interactions energy: -207.178 where: short stacking energy: -87.895 Base-Backbone interact. energy: -0.109 local terms energy: -82.096465 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -266.159234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.159234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.159234 (E_RNA) where: Base-Base interactions energy: -193.172 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.346 local terms energy: -72.641461 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -97.056920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.056920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.056920 (E_RNA) where: Base-Base interactions energy: -32.629 where: short stacking energy: -32.629 Base-Backbone interact. energy: -0.118 local terms energy: -64.310410 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -4.517 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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -85.115244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.115244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.115244 (E_RNA) where: Base-Base interactions energy: -38.068 where: short stacking energy: -29.531 Base-Backbone interact. energy: -0.197 local terms energy: -46.850505 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -1.547 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -336.154662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.154662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.154662 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.000 local terms energy: -99.552187 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -26.617 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: 189 Temperature: 0.950000 Total energy: -325.665347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.665347 (E_RNA) where: Base-Base interactions energy: -227.721 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.023 local terms energy: -97.921324 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -321.229906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.229906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.229906 (E_RNA) where: Base-Base interactions energy: -226.451 where: short stacking energy: -91.784 Base-Backbone interact. energy: -1.090 local terms energy: -93.689496 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -317.470163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.470163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.470163 (E_RNA) where: Base-Base interactions energy: -231.909 where: short stacking energy: -102.926 Base-Backbone interact. energy: -0.244 local terms energy: -85.316897 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -25.047 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -299.648121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.648121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.648121 (E_RNA) where: Base-Base interactions energy: -208.783 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.046 local terms energy: -90.818357 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -22.760 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -293.196849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.196849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.196849 (E_RNA) where: Base-Base interactions energy: -211.293 where: short stacking energy: -86.007 Base-Backbone interact. energy: 0.530 local terms energy: -82.433212 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -25.891 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -289.541649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.541649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.541649 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.031 local terms energy: -84.813577 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -242.723881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.723881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.723881 (E_RNA) where: Base-Base interactions energy: -162.901 where: short stacking energy: -68.414 Base-Backbone interact. energy: -0.746 local terms energy: -79.076841 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -19.304 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: 189 Temperature: 1.300000 Total energy: -96.583225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.583225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.583225 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -22.275 Base-Backbone interact. energy: -0.198 local terms energy: -49.461299 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -10.600 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -85.610112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.610112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.610112 (E_RNA) where: Base-Base interactions energy: -34.698 where: short stacking energy: -34.698 Base-Backbone interact. energy: 0.352 local terms energy: -51.264132 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -6.057 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: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -333.605126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.605126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.605126 (E_RNA) where: Base-Base interactions energy: -232.176 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.002 local terms energy: -101.427649 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -326.077594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.077594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.077594 (E_RNA) where: Base-Base interactions energy: -231.894 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.285 local terms energy: -93.898680 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.304 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -316.876675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.876675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.876675 (E_RNA) where: Base-Base interactions energy: -221.278 where: short stacking energy: -88.273 Base-Backbone interact. energy: -0.044 local terms energy: -95.554003 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -325.416152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.416152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.416152 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -91.301 Base-Backbone interact. energy: 0.258 local terms energy: -101.064269 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -23.204 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -298.315598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.315598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.315598 (E_RNA) where: Base-Base interactions energy: -211.846 where: short stacking energy: -82.144 Base-Backbone interact. energy: -0.005 local terms energy: -86.464752 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -293.707235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.707235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.707235 (E_RNA) where: Base-Base interactions energy: -203.192 where: short stacking energy: -80.943 Base-Backbone interact. energy: -0.107 local terms energy: -90.407901 where: bonds (distance) C4'-P energy: -8.258 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -298.599524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.599524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.599524 (E_RNA) where: Base-Base interactions energy: -196.222 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.108 local terms energy: -102.269617 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -251.457419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.457419 (E_RNA) where: Base-Base interactions energy: -174.109 where: short stacking energy: -71.850 Base-Backbone interact. energy: -0.782 local terms energy: -76.566270 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -17.945 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -118.955990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.955990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.955990 (E_RNA) where: Base-Base interactions energy: -45.812 where: short stacking energy: -42.275 Base-Backbone interact. energy: -0.110 local terms energy: -73.034680 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -93.324589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.324589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.324589 (E_RNA) where: Base-Base interactions energy: -37.449 where: short stacking energy: -35.741 Base-Backbone interact. energy: -0.686 local terms energy: -55.189810 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -6.456 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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -324.464634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.464634 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.214 local terms energy: -99.106011 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -317.771696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.771696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.771696 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.802 local terms energy: -99.846669 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -328.228365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.228365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.228365 (E_RNA) where: Base-Base interactions energy: -229.887 where: short stacking energy: -98.539 Base-Backbone interact. energy: -0.975 local terms energy: -97.366479 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -307.796913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.796913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.796913 (E_RNA) where: Base-Base interactions energy: -212.314 where: short stacking energy: -94.788 Base-Backbone interact. energy: -0.001 local terms energy: -95.481679 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -27.149 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -308.521732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.521732 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -93.643 Base-Backbone interact. energy: -1.140 local terms energy: -92.318119 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -294.046812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.046812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.046812 (E_RNA) where: Base-Base interactions energy: -207.640 where: short stacking energy: -90.017 Base-Backbone interact. energy: -0.001 local terms energy: -86.405561 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -27.416 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -284.125096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.125096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.125096 (E_RNA) where: Base-Base interactions energy: -194.489 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.065 local terms energy: -89.570622 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -292.031531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.031531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.031531 (E_RNA) where: Base-Base interactions energy: -200.641 where: short stacking energy: -88.609 Base-Backbone interact. energy: 0.435 local terms energy: -91.825190 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -103.776786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.776786 (E_RNA) where: Base-Base interactions energy: -36.628 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.668 local terms energy: -66.480680 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -4.180 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -101.007901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.007901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.007901 (E_RNA) where: Base-Base interactions energy: -40.240 where: short stacking energy: -32.670 Base-Backbone interact. energy: -0.699 local terms energy: -60.068932 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -9.714 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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -332.105560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.105560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.105560 (E_RNA) where: Base-Base interactions energy: -235.603 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.060 local terms energy: -96.442661 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -326.412117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.412117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.412117 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.004 local terms energy: -101.507014 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -315.799422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.799422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.799422 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.002 local terms energy: -97.558944 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -29.386 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -315.736687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.736687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.736687 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.277 local terms energy: -98.223903 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -314.379884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.379884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.379884 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -92.191 Base-Backbone interact. energy: -0.107 local terms energy: -94.425249 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -26.093 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -298.744079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744079 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.124 local terms energy: -86.361487 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -19.404 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -279.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.873810 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.101 local terms energy: -88.229242 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -282.289762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.289762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.289762 (E_RNA) where: Base-Base interactions energy: -195.039 where: short stacking energy: -82.028 Base-Backbone interact. energy: 1.002 local terms energy: -88.252972 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -100.149273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.149273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.149273 (E_RNA) where: Base-Base interactions energy: -40.989 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.317 local terms energy: -58.842713 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -12.431 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -101.525000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.525000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525000 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -36.484 Base-Backbone interact. energy: 0.207 local terms energy: -65.247247 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -331.182938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182938 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -88.041 Base-Backbone interact. energy: -1.362 local terms energy: -106.998924 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -25.841 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -320.138758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.138758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.138758 (E_RNA) where: Base-Base interactions energy: -217.025 where: short stacking energy: -92.415 Base-Backbone interact. energy: -0.078 local terms energy: -103.036013 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -28.936 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -315.294451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.294451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.294451 (E_RNA) where: Base-Base interactions energy: -217.448 where: short stacking energy: -94.235 Base-Backbone interact. energy: -2.992 local terms energy: -94.854499 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -28.020 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -325.149268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.149268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.149268 (E_RNA) where: Base-Base interactions energy: -222.060 where: short stacking energy: -92.292 Base-Backbone interact. energy: -0.123 local terms energy: -102.966029 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.550 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -309.105086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.105086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.105086 (E_RNA) where: Base-Base interactions energy: -223.477 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.007 local terms energy: -85.620684 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -303.037137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.037137 (E_RNA) where: Base-Base interactions energy: -207.222 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.009 local terms energy: -95.806320 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -288.262778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.262778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.262778 (E_RNA) where: Base-Base interactions energy: -208.653 where: short stacking energy: -84.416 Base-Backbone interact. energy: 1.243 local terms energy: -80.852769 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -298.293955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.293955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.293955 (E_RNA) where: Base-Base interactions energy: -205.698 where: short stacking energy: -83.545 Base-Backbone interact. energy: -0.091 local terms energy: -92.505313 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -101.879888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.879888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.879888 (E_RNA) where: Base-Base interactions energy: -51.499 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.319 local terms energy: -50.061521 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -85.827273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.827273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.827273 (E_RNA) where: Base-Base interactions energy: -24.012 where: short stacking energy: -24.012 Base-Backbone interact. energy: -0.276 local terms energy: -61.538729 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -6.624 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -335.345584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.345584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345584 (E_RNA) where: Base-Base interactions energy: -236.039 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.666 local terms energy: -98.640668 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -316.274675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.274675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.274675 (E_RNA) where: Base-Base interactions energy: -224.323 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.114 local terms energy: -91.837254 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -326.979925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.979925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.979925 (E_RNA) where: Base-Base interactions energy: -225.149 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.595 local terms energy: -101.235400 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -26.156 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -312.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.655742 (E_RNA) where: Base-Base interactions energy: -214.663 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.725 local terms energy: -97.267227 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -312.021255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.021255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.021255 (E_RNA) where: Base-Base interactions energy: -218.359 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.440 local terms energy: -93.222556 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -307.537217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.537217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.537217 (E_RNA) where: Base-Base interactions energy: -212.428 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.377 local terms energy: -94.732193 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -300.902872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.902872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.902872 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.038 local terms energy: -86.456042 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -24.372 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: 194 Temperature: 1.250000 Total energy: -272.821480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.821480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.821480 (E_RNA) where: Base-Base interactions energy: -203.370 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.270 local terms energy: -69.181701 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -10.975 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -181.962016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.962016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.962016 (E_RNA) where: Base-Base interactions energy: -122.337 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.046 local terms energy: -59.578831 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.460 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -101.056014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.056014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.056014 (E_RNA) where: Base-Base interactions energy: -42.528 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.037 local terms energy: -58.490813 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -7.922 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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -331.452659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.452659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.452659 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.790 local terms energy: -101.961543 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -318.015912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.015912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.015912 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.071 local terms energy: -86.749272 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -327.959735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.959735 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.007 local terms energy: -102.917777 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -28.422 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: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -313.208001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.208001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208001 (E_RNA) where: Base-Base interactions energy: -224.440 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.078 local terms energy: -88.689247 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -311.838436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.838436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.838436 (E_RNA) where: Base-Base interactions energy: -213.363 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.004 local terms energy: -98.471623 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -23.280 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -285.768969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.768969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.768969 (E_RNA) where: Base-Base interactions energy: -197.754 where: short stacking energy: -78.255 Base-Backbone interact. energy: -0.173 local terms energy: -87.841350 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -20.807 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -284.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.470131 (E_RNA) where: Base-Base interactions energy: -202.067 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.884 local terms energy: -81.518921 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -281.827776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.827776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.827776 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.076 local terms energy: -84.750764 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -18.005 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: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -183.969508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.969508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.969508 (E_RNA) where: Base-Base interactions energy: -119.788 where: short stacking energy: -57.622 Base-Backbone interact. energy: -0.289 local terms energy: -63.893392 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -1.425 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -90.909631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.909631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.909631 (E_RNA) where: Base-Base interactions energy: -27.676 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.255 local terms energy: -62.979342 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -9.661 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -2.263 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -336.137434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137434 (E_RNA) where: Base-Base interactions energy: -237.210 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.129 local terms energy: -98.798060 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -322.320285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.320285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.320285 (E_RNA) where: Base-Base interactions energy: -224.498 where: short stacking energy: -89.567 Base-Backbone interact. energy: -0.091 local terms energy: -97.731783 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -321.716309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.716309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.716309 (E_RNA) where: Base-Base interactions energy: -222.815 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.279 local terms energy: -98.621822 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -11.733 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: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -309.429263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.429263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.429263 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -78.050 Base-Backbone interact. energy: -0.186 local terms energy: -87.980154 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.605 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -314.429636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.429636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.429636 (E_RNA) where: Base-Base interactions energy: -221.474 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.071 local terms energy: -92.883821 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -294.723662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.723662 (E_RNA) where: Base-Base interactions energy: -198.048 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.024 local terms energy: -96.651616 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -302.203466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.203466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.203466 (E_RNA) where: Base-Base interactions energy: -209.059 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.040 local terms energy: -93.105110 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -284.468950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.468950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.468950 (E_RNA) where: Base-Base interactions energy: -192.490 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.001 local terms energy: -91.977934 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -190.280800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.280800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.280800 (E_RNA) where: Base-Base interactions energy: -124.078 where: short stacking energy: -55.293 Base-Backbone interact. energy: -0.163 local terms energy: -66.039916 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -89.235323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.235323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.235323 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -22.617 Base-Backbone interact. energy: -1.908 local terms energy: -53.956901 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -1.571 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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -332.931041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.931041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.931041 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.357 local terms energy: -107.618005 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -324.930868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.930868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.930868 (E_RNA) where: Base-Base interactions energy: -222.042 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.004 local terms energy: -102.885269 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -319.344438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.344438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.344438 (E_RNA) where: Base-Base interactions energy: -220.762 where: short stacking energy: -95.592 Base-Backbone interact. energy: 1.179 local terms energy: -99.761661 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -315.201454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.201454 (E_RNA) where: Base-Base interactions energy: -224.413 where: short stacking energy: -89.391 Base-Backbone interact. energy: -0.167 local terms energy: -90.621486 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -27.039 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -313.935106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.935106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.935106 (E_RNA) where: Base-Base interactions energy: -214.874 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.001 local terms energy: -99.059802 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -288.520699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.520699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.520699 (E_RNA) where: Base-Base interactions energy: -205.908 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.224 local terms energy: -82.389085 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -288.045906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.045906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.045906 (E_RNA) where: Base-Base interactions energy: -193.110 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.165 local terms energy: -94.771316 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -270.350037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.350037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.350037 (E_RNA) where: Base-Base interactions energy: -188.648 where: short stacking energy: -79.804 Base-Backbone interact. energy: 0.270 local terms energy: -81.971746 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -20.517 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -179.592374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.592374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.592374 (E_RNA) where: Base-Base interactions energy: -106.789 where: short stacking energy: -50.774 Base-Backbone interact. energy: -0.722 local terms energy: -72.081351 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -12.527 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -94.789605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.789605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.789605 (E_RNA) where: Base-Base interactions energy: -37.309 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.620 local terms energy: -56.860042 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -322.590792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.590792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.590792 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.299 local terms energy: -91.139337 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -319.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.804569 (E_RNA) where: Base-Base interactions energy: -221.531 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.449 local terms energy: -97.824715 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -321.007386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.007386 (E_RNA) where: Base-Base interactions energy: -229.517 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.224 local terms energy: -91.265740 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -304.408347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.408347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.408347 (E_RNA) where: Base-Base interactions energy: -214.114 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.024 local terms energy: -90.270260 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -307.433919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.433919 (E_RNA) where: Base-Base interactions energy: -223.819 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.114 local terms energy: -83.501107 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -24.774 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: 198 Temperature: 1.150000 Total energy: -310.661263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.661263 (E_RNA) where: Base-Base interactions energy: -214.650 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.203 local terms energy: -95.808293 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -299.888283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.888283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.888283 (E_RNA) where: Base-Base interactions energy: -210.337 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.013 local terms energy: -89.538267 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -279.651778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.651778 (E_RNA) where: Base-Base interactions energy: -188.642 where: short stacking energy: -76.674 Base-Backbone interact. energy: 3.611 local terms energy: -94.620659 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -23.344 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -103.516663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.516663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.516663 (E_RNA) where: Base-Base interactions energy: -39.069 where: short stacking energy: -32.017 Base-Backbone interact. energy: -0.702 local terms energy: -63.745504 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -167.224416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.224416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.224416 (E_RNA) where: Base-Base interactions energy: -109.774 where: short stacking energy: -53.986 Base-Backbone interact. energy: -1.202 local terms energy: -56.248661 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -2.359 tors. eta vs tors. theta energy: -10.802 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -323.281072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.281072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.281072 (E_RNA) where: Base-Base interactions energy: -226.337 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.782 local terms energy: -96.161479 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -335.212734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.212734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.212734 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -89.751 Base-Backbone interact. energy: -0.199 local terms energy: -90.647073 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -316.731296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.731296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.731296 (E_RNA) where: Base-Base interactions energy: -218.441 where: short stacking energy: -96.924 Base-Backbone interact. energy: -0.000 local terms energy: -98.289695 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -312.483047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.483047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.483047 (E_RNA) where: Base-Base interactions energy: -217.223 where: short stacking energy: -94.875 Base-Backbone interact. energy: -0.090 local terms energy: -95.170186 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -304.659856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.659856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.659856 (E_RNA) where: Base-Base interactions energy: -210.243 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.391 local terms energy: -94.025076 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -290.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.049934 (E_RNA) where: Base-Base interactions energy: -201.112 where: short stacking energy: -85.365 Base-Backbone interact. energy: -0.051 local terms energy: -88.886440 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -285.458591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.458591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.458591 (E_RNA) where: Base-Base interactions energy: -197.493 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.455 local terms energy: -87.510776 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -277.242556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.242556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.242556 (E_RNA) where: Base-Base interactions energy: -192.330 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.062 local terms energy: -84.850844 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -96.663320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663320 (E_RNA) where: Base-Base interactions energy: -36.603 where: short stacking energy: -36.703 Base-Backbone interact. energy: -0.053 local terms energy: -60.007475 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -124.979646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.979646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.979646 (E_RNA) where: Base-Base interactions energy: -70.176 where: short stacking energy: -30.239 Base-Backbone interact. energy: -0.660 local terms energy: -54.143722 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: 5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -330.865896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.865896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.865896 (E_RNA) where: Base-Base interactions energy: -237.852 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.247 local terms energy: -92.766601 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -323.600646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.600646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.600646 (E_RNA) where: Base-Base interactions energy: -229.388 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.042 local terms energy: -94.170752 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -22.900 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: 200 Temperature: 1.000000 Total energy: -313.136385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.136385 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.001 local terms energy: -93.687501 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -321.660685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660685 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -97.255 Base-Backbone interact. energy: -0.116 local terms energy: -91.909117 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.646 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -317.363315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.363315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.363315 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -88.397 Base-Backbone interact. energy: -1.723 local terms energy: -101.428489 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -298.512116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.512116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.512116 (E_RNA) where: Base-Base interactions energy: -207.066 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.476 local terms energy: -90.970677 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -236.186611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.186611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186611 (E_RNA) where: Base-Base interactions energy: -159.169 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.627 local terms energy: -76.391217 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -270.780272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.780272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.780272 (E_RNA) where: Base-Base interactions energy: -191.058 where: short stacking energy: -77.290 Base-Backbone interact. energy: 2.166 local terms energy: -81.887826 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -108.938247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.938247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.938247 (E_RNA) where: Base-Base interactions energy: -46.083 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.206 local terms energy: -62.648847 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -9.306 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -101.114392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.114392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.114392 (E_RNA) where: Base-Base interactions energy: -36.052 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.270 local terms energy: -64.791464 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: 4.488 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: 201 Temperature: 0.900000 Total energy: -331.439154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.439154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.439154 (E_RNA) where: Base-Base interactions energy: -234.684 where: short stacking energy: -92.616 Base-Backbone interact. energy: -0.156 local terms energy: -96.598238 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -319.239630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.239630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.239630 (E_RNA) where: Base-Base interactions energy: -218.612 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.066 local terms energy: -100.562392 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -312.463660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.463660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.463660 (E_RNA) where: Base-Base interactions energy: -215.886 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.501 local terms energy: -96.076761 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -315.173417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.173417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.173417 (E_RNA) where: Base-Base interactions energy: -212.867 where: short stacking energy: -87.202 Base-Backbone interact. energy: 0.883 local terms energy: -103.189323 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -296.121226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.121226 (E_RNA) where: Base-Base interactions energy: -210.196 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.032 local terms energy: -85.893128 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -253.776953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.776953 (E_RNA) where: Base-Base interactions energy: -166.220 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.054 local terms energy: -87.503091 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -19.960 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -267.954922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.954922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.954922 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.110 local terms energy: -68.976728 where: bonds (distance) C4'-P energy: -2.440 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -275.860429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.860429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.860429 (E_RNA) where: Base-Base interactions energy: -193.789 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.002 local terms energy: -82.069817 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -21.582 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: 201 Temperature: 1.300000 Total energy: -92.956693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.956693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.956693 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -26.769 Base-Backbone interact. energy: 0.193 local terms energy: -53.966319 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -102.752143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.752143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.752143 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -29.533 Base-Backbone interact. energy: -0.197 local terms energy: -62.263482 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: 2.281 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -331.915315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.915315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915315 (E_RNA) where: Base-Base interactions energy: -233.023 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.196 local terms energy: -98.696535 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -24.866 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -322.662254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.662254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.662254 (E_RNA) where: Base-Base interactions energy: -230.470 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.849 local terms energy: -91.343175 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -316.935553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.935553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.935553 (E_RNA) where: Base-Base interactions energy: -220.377 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.697 local terms energy: -95.860889 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -319.723097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.723097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.723097 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -89.697 Base-Backbone interact. energy: -0.953 local terms energy: -93.172126 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -24.841 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -299.557141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.557141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.557141 (E_RNA) where: Base-Base interactions energy: -210.845 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.176 local terms energy: -88.535630 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -267.832714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.832714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.832714 (E_RNA) where: Base-Base interactions energy: -178.850 where: short stacking energy: -74.268 Base-Backbone interact. energy: -1.232 local terms energy: -87.750454 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -300.515856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.515856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.515856 (E_RNA) where: Base-Base interactions energy: -204.979 where: short stacking energy: -79.001 Base-Backbone interact. energy: 1.297 local terms energy: -96.833647 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -285.512060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.512060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.512060 (E_RNA) where: Base-Base interactions energy: -203.196 where: short stacking energy: -87.148 Base-Backbone interact. energy: -0.209 local terms energy: -82.107388 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -100.912377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.912377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.912377 (E_RNA) where: Base-Base interactions energy: -36.437 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.205 local terms energy: -64.269938 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -91.455357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.455357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.455357 (E_RNA) where: Base-Base interactions energy: -37.964 where: short stacking energy: -23.318 Base-Backbone interact. energy: -0.338 local terms energy: -53.152569 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -331.966363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.966363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.966363 (E_RNA) where: Base-Base interactions energy: -229.944 where: short stacking energy: -103.468 Base-Backbone interact. energy: 0.201 local terms energy: -102.222838 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -320.693554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.693554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.693554 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -94.903 Base-Backbone interact. energy: 0.686 local terms energy: -94.449110 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -332.208589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.208589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.208589 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.047 local terms energy: -96.262128 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -315.909745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.909745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.909745 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.041 local terms energy: -84.785338 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -24.968 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -314.875278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.875278 (E_RNA) where: Base-Base interactions energy: -228.680 where: short stacking energy: -99.796 Base-Backbone interact. energy: -0.008 local terms energy: -86.187636 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -301.612525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.612525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.612525 (E_RNA) where: Base-Base interactions energy: -207.855 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.186 local terms energy: -93.572143 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -25.446 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -247.265839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.265839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.265839 (E_RNA) where: Base-Base interactions energy: -165.963 where: short stacking energy: -68.933 Base-Backbone interact. energy: -0.088 local terms energy: -81.215103 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -17.622 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -293.662969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.662969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.662969 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.170 local terms energy: -82.857763 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -23.528 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -109.992458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.992458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.992458 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.291 local terms energy: -67.888706 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -87.822349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.822349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.822349 (E_RNA) where: Base-Base interactions energy: -30.397 where: short stacking energy: -25.625 Base-Backbone interact. energy: -0.135 local terms energy: -57.290497 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: 0.443 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -329.282339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.282339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.282339 (E_RNA) where: Base-Base interactions energy: -231.368 where: short stacking energy: -89.227 Base-Backbone interact. energy: -1.705 local terms energy: -96.209947 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -23.460 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -326.527634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.527634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.527634 (E_RNA) where: Base-Base interactions energy: -229.832 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.101 local terms energy: -96.595280 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -318.320564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.320564 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.007 local terms energy: -90.501917 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -305.473500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.473500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.473500 (E_RNA) where: Base-Base interactions energy: -216.881 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.004 local terms energy: -88.588103 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -9.868 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -303.157403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.157403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.157403 (E_RNA) where: Base-Base interactions energy: -213.509 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.152 local terms energy: -89.496685 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -304.170768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.170768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.170768 (E_RNA) where: Base-Base interactions energy: -210.956 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.005 local terms energy: -93.210057 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -287.360058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.360058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.360058 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.205 local terms energy: -75.840446 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -224.926854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.926854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.926854 (E_RNA) where: Base-Base interactions energy: -144.755 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.308 local terms energy: -79.863798 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -16.084 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -100.512471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.512471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512471 (E_RNA) where: Base-Base interactions energy: -34.135 where: short stacking energy: -29.928 Base-Backbone interact. energy: 0.102 local terms energy: -66.479551 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -87.773123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.773123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.773123 (E_RNA) where: Base-Base interactions energy: -27.456 where: short stacking energy: -24.137 Base-Backbone interact. energy: -0.376 local terms energy: -59.940732 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -328.647993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.647993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.647993 (E_RNA) where: Base-Base interactions energy: -231.112 where: short stacking energy: -86.180 Base-Backbone interact. energy: -1.194 local terms energy: -96.342075 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -25.815 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -324.837895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.837895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.837895 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -93.632 Base-Backbone interact. energy: -0.099 local terms energy: -100.975667 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -321.991819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.991819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.991819 (E_RNA) where: Base-Base interactions energy: -228.544 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.667 local terms energy: -92.779919 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -316.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.879398 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -93.430 Base-Backbone interact. energy: -0.054 local terms energy: -101.629186 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -29.400 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -303.723039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.723039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.723039 (E_RNA) where: Base-Base interactions energy: -205.841 where: short stacking energy: -93.342 Base-Backbone interact. energy: -0.025 local terms energy: -97.857147 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -30.830 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: 205 Temperature: 1.150000 Total energy: -309.762742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.762742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.762742 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -83.485 Base-Backbone interact. energy: -0.076 local terms energy: -97.141295 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -284.051495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.051495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.051495 (E_RNA) where: Base-Base interactions energy: -205.581 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.021 local terms energy: -78.449741 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -21.243 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: 205 Temperature: 1.250000 Total energy: -276.909303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.909303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.909303 (E_RNA) where: Base-Base interactions energy: -197.196 where: short stacking energy: -87.896 Base-Backbone interact. energy: 0.533 local terms energy: -80.245839 where: bonds (distance) C4'-P energy: -7.057 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -23.528 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: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -94.852084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.852084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.852084 (E_RNA) where: Base-Base interactions energy: -40.217 where: short stacking energy: -26.937 Base-Backbone interact. energy: -1.106 local terms energy: -53.528528 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: 5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -102.048770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.048770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.048770 (E_RNA) where: Base-Base interactions energy: -49.636 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.248 local terms energy: -52.165241 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -331.612880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.612880 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -85.478 Base-Backbone interact. energy: -0.118 local terms energy: -99.242633 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -325.797445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.797445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.797445 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.007 local terms energy: -104.843985 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -318.912716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.912716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.912716 (E_RNA) where: Base-Base interactions energy: -218.238 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.300 local terms energy: -100.374498 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -311.431974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.431974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431974 (E_RNA) where: Base-Base interactions energy: -218.324 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.167 local terms energy: -92.941152 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -305.680364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.680364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.680364 (E_RNA) where: Base-Base interactions energy: -212.328 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.361 local terms energy: -92.991241 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -25.014 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -302.773975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773975 (E_RNA) where: Base-Base interactions energy: -210.337 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.473 local terms energy: -91.964538 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -27.017 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -291.189400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.189400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.189400 (E_RNA) where: Base-Base interactions energy: -214.273 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.433 local terms energy: -76.483029 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -274.537921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.537921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.537921 (E_RNA) where: Base-Base interactions energy: -196.708 where: short stacking energy: -81.403 Base-Backbone interact. energy: -0.070 local terms energy: -77.759882 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -92.193854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.193854 (E_RNA) where: Base-Base interactions energy: -35.539 where: short stacking energy: -18.033 Base-Backbone interact. energy: -0.270 local terms energy: -56.384986 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -99.402910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.402910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.402910 (E_RNA) where: Base-Base interactions energy: -53.777 where: short stacking energy: -27.570 Base-Backbone interact. energy: 0.276 local terms energy: -45.901890 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: 1.786 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -342.704950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.704950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.704950 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.449 local terms energy: -103.956096 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -328.703938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.703938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.703938 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.034 local terms energy: -101.166872 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -322.127943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.127943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.127943 (E_RNA) where: Base-Base interactions energy: -218.619 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.007 local terms energy: -103.501957 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -311.051443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.051443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.051443 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.101 local terms energy: -91.678995 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -27.367 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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -294.252452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.252452 (E_RNA) where: Base-Base interactions energy: -203.747 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.153 local terms energy: -90.352168 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -310.850978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.850978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.850978 (E_RNA) where: Base-Base interactions energy: -223.772 where: short stacking energy: -91.076 Base-Backbone interact. energy: -0.465 local terms energy: -86.613914 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -282.851647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.851647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.851647 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.108 local terms energy: -88.087325 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -16.084 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -278.592075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.592075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.592075 (E_RNA) where: Base-Base interactions energy: -201.366 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.554 local terms energy: -76.671359 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -95.932362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.932362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.932362 (E_RNA) where: Base-Base interactions energy: -39.051 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.093 local terms energy: -56.787995 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -6.125 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: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -95.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.451786 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -34.530 Base-Backbone interact. energy: -0.318 local terms energy: -55.297366 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -337.594949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.594949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.594949 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.164 local terms energy: -104.338038 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -30.537 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -326.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.391263 (E_RNA) where: Base-Base interactions energy: -222.611 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.022 local terms energy: -103.758134 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -316.940353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.940353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.940353 (E_RNA) where: Base-Base interactions energy: -220.132 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.002 local terms energy: -96.806745 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -320.462041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.462041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.462041 (E_RNA) where: Base-Base interactions energy: -224.472 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.538 local terms energy: -95.451830 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -24.522 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -313.455760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.455760 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.241 local terms energy: -94.467967 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -293.054087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.054087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.054087 (E_RNA) where: Base-Base interactions energy: -212.420 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.038 local terms energy: -80.596455 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -291.370306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.370306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370306 (E_RNA) where: Base-Base interactions energy: -205.476 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.020 local terms energy: -85.874165 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -282.800048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.800048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.800048 (E_RNA) where: Base-Base interactions energy: -192.788 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.812 local terms energy: -89.199903 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -117.927189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.927189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.927189 (E_RNA) where: Base-Base interactions energy: -54.908 where: short stacking energy: -39.229 Base-Backbone interact. energy: 0.055 local terms energy: -63.074039 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -93.847050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.847050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847050 (E_RNA) where: Base-Base interactions energy: -40.655 where: short stacking energy: -25.390 Base-Backbone interact. energy: -0.383 local terms energy: -52.808848 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: 0.473 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -328.114251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.114251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.114251 (E_RNA) where: Base-Base interactions energy: -233.323 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.224 local terms energy: -94.567196 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -327.751571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.751571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.751571 (E_RNA) where: Base-Base interactions energy: -227.458 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.600 local terms energy: -99.692817 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -322.361519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.361519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.361519 (E_RNA) where: Base-Base interactions energy: -226.550 where: short stacking energy: -99.582 Base-Backbone interact. energy: -0.281 local terms energy: -95.530961 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -27.075 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -327.296229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.296229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.296229 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.748 local terms energy: -95.035105 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -307.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.431333 (E_RNA) where: Base-Base interactions energy: -213.884 where: short stacking energy: -91.583 Base-Backbone interact. energy: 0.239 local terms energy: -93.785747 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -304.270900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.270900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.270900 (E_RNA) where: Base-Base interactions energy: -210.852 where: short stacking energy: -83.660 Base-Backbone interact. energy: -0.001 local terms energy: -93.418305 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -278.077751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.077751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.077751 (E_RNA) where: Base-Base interactions energy: -191.007 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.230 local terms energy: -86.840611 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -272.951416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.951416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.951416 (E_RNA) where: Base-Base interactions energy: -187.816 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.115 local terms energy: -85.019841 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -120.440373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.440373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.440373 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -33.675 Base-Backbone interact. energy: 0.790 local terms energy: -70.293522 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: 2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -99.614164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.614164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.614164 (E_RNA) where: Base-Base interactions energy: -44.216 where: short stacking energy: -40.699 Base-Backbone interact. energy: 0.278 local terms energy: -55.676912 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -1.634 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -325.932242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.932242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.932242 (E_RNA) where: Base-Base interactions energy: -220.576 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.408 local terms energy: -104.947762 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -326.719690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.719690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.719690 (E_RNA) where: Base-Base interactions energy: -219.951 where: short stacking energy: -99.186 Base-Backbone interact. energy: 0.428 local terms energy: -107.196766 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -319.586840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.586840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.586840 (E_RNA) where: Base-Base interactions energy: -219.570 where: short stacking energy: -100.931 Base-Backbone interact. energy: -0.578 local terms energy: -99.438733 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -28.810 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -310.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.974979 (E_RNA) where: Base-Base interactions energy: -218.011 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.007 local terms energy: -92.957270 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -316.773601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.773601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.773601 (E_RNA) where: Base-Base interactions energy: -221.331 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.009 local terms energy: -95.433589 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -299.970334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.970334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.970334 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -90.207 Base-Backbone interact. energy: 0.118 local terms energy: -81.552432 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -8.163 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -296.125364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.125364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.125364 (E_RNA) where: Base-Base interactions energy: -210.579 where: short stacking energy: -91.256 Base-Backbone interact. energy: 0.149 local terms energy: -85.696059 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -231.387676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.387676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.387676 (E_RNA) where: Base-Base interactions energy: -158.343 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.028 local terms energy: -73.016341 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -102.699021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.699021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.699021 (E_RNA) where: Base-Base interactions energy: -33.745 where: short stacking energy: -33.745 Base-Backbone interact. energy: -0.056 local terms energy: -68.897798 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -3.588 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -92.014844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.014844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.014844 (E_RNA) where: Base-Base interactions energy: -36.541 where: short stacking energy: -17.999 Base-Backbone interact. energy: -1.217 local terms energy: -54.256754 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: 2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -329.898672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.898672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.898672 (E_RNA) where: Base-Base interactions energy: -226.082 where: short stacking energy: -103.080 Base-Backbone interact. energy: -0.182 local terms energy: -103.634224 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -324.383445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.383445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.383445 (E_RNA) where: Base-Base interactions energy: -223.211 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.469 local terms energy: -100.703349 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -327.500137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.500137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.500137 (E_RNA) where: Base-Base interactions energy: -223.288 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.022 local terms energy: -104.189632 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -29.336 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -308.287894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.287894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.287894 (E_RNA) where: Base-Base interactions energy: -219.562 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.050 local terms energy: -88.675855 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -307.599699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.599699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.599699 (E_RNA) where: Base-Base interactions energy: -211.263 where: short stacking energy: -85.432 Base-Backbone interact. energy: -0.101 local terms energy: -96.235719 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -293.933416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.933416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.933416 (E_RNA) where: Base-Base interactions energy: -202.341 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.193 local terms energy: -91.399602 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -295.760229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.760229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.760229 (E_RNA) where: Base-Base interactions energy: -205.490 where: short stacking energy: -79.220 Base-Backbone interact. energy: -0.145 local terms energy: -90.124987 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -239.128497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.128497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.128497 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -65.616 Base-Backbone interact. energy: 0.327 local terms energy: -81.100424 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -105.429732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.429732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.429732 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.126 local terms energy: -68.095651 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -15.785 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -97.347826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.347826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.347826 (E_RNA) where: Base-Base interactions energy: -42.773 where: short stacking energy: -42.277 Base-Backbone interact. energy: 0.156 local terms energy: -54.730376 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -0.128 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -339.673739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.673739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.673739 (E_RNA) where: Base-Base interactions energy: -241.672 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.004 local terms energy: -97.997698 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -326.605986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.605986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.605986 (E_RNA) where: Base-Base interactions energy: -221.710 where: short stacking energy: -101.197 Base-Backbone interact. energy: 0.407 local terms energy: -105.303536 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -27.596 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: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -312.586870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.586870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.586870 (E_RNA) where: Base-Base interactions energy: -214.378 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.355 local terms energy: -97.853510 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -300.123595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.123595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.123595 (E_RNA) where: Base-Base interactions energy: -208.585 where: short stacking energy: -86.932 Base-Backbone interact. energy: -1.843 local terms energy: -89.695307 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -318.315837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.315837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.315837 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.004 local terms energy: -90.797358 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -301.827052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.827052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.827052 (E_RNA) where: Base-Base interactions energy: -221.767 where: short stacking energy: -80.384 Base-Backbone interact. energy: -0.129 local terms energy: -79.930893 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -3.182 tors. eta vs tors. theta energy: -23.536 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -298.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.113577 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -88.961 Base-Backbone interact. energy: -0.078 local terms energy: -88.235757 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -247.639291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.639291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.639291 (E_RNA) where: Base-Base interactions energy: -175.716 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.294 local terms energy: -71.629199 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -95.169990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.169990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.169990 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.298 local terms energy: -52.324559 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -97.039117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.039117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.039117 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -28.789 Base-Backbone interact. energy: -1.453 local terms energy: -62.657173 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -327.878024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.878024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.878024 (E_RNA) where: Base-Base interactions energy: -231.162 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.549 local terms energy: -96.167076 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -319.587125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.587125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.587125 (E_RNA) where: Base-Base interactions energy: -227.550 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.177 local terms energy: -91.860596 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -315.650971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.650971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.650971 (E_RNA) where: Base-Base interactions energy: -221.947 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.191 local terms energy: -93.513228 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -25.384 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -314.871120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871120 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -91.724 Base-Backbone interact. energy: -0.001 local terms energy: -99.572440 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -27.395 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -305.564613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.564613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.564613 (E_RNA) where: Base-Base interactions energy: -212.164 where: short stacking energy: -85.814 Base-Backbone interact. energy: -1.036 local terms energy: -92.364296 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -23.697 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -282.300733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.300733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.300733 (E_RNA) where: Base-Base interactions energy: -198.358 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.202 local terms energy: -83.740594 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -24.159 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -304.448109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.448109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.448109 (E_RNA) where: Base-Base interactions energy: -208.544 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.694 local terms energy: -95.210257 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -233.032497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.032497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.032497 (E_RNA) where: Base-Base interactions energy: -154.133 where: short stacking energy: -71.186 Base-Backbone interact. energy: 0.950 local terms energy: -79.850217 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -18.320 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -105.210616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.210616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.210616 (E_RNA) where: Base-Base interactions energy: -46.314 where: short stacking energy: -46.314 Base-Backbone interact. energy: -0.097 local terms energy: -58.799530 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -100.439881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.439881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.439881 (E_RNA) where: Base-Base interactions energy: -39.260 where: short stacking energy: -34.096 Base-Backbone interact. energy: 1.838 local terms energy: -63.017632 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -3.933 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -335.719693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.719693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.719693 (E_RNA) where: Base-Base interactions energy: -233.546 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.412 local terms energy: -101.761865 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -28.596 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -322.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.138976 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -94.828 Base-Backbone interact. energy: -0.014 local terms energy: -95.911598 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -313.741729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.741729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.741729 (E_RNA) where: Base-Base interactions energy: -217.683 where: short stacking energy: -97.050 Base-Backbone interact. energy: 0.072 local terms energy: -96.130612 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -334.434917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.434917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.434917 (E_RNA) where: Base-Base interactions energy: -246.854 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.627 local terms energy: -86.954019 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -286.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.831386 (E_RNA) where: Base-Base interactions energy: -202.138 where: short stacking energy: -84.825 Base-Backbone interact. energy: -0.030 local terms energy: -84.663390 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -14.134 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -299.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.540995 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.022 local terms energy: -91.717323 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -280.845144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.845144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.845144 (E_RNA) where: Base-Base interactions energy: -190.698 where: short stacking energy: -78.770 Base-Backbone interact. energy: -0.003 local terms energy: -90.143668 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -23.368 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -228.598769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.598769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.598769 (E_RNA) where: Base-Base interactions energy: -148.915 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.925 local terms energy: -78.759421 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -14.166 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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -94.606800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.606800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.606800 (E_RNA) where: Base-Base interactions energy: -42.344 where: short stacking energy: -20.211 Base-Backbone interact. energy: -1.099 local terms energy: -51.163690 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: 4.024 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -89.658310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.658310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.658310 (E_RNA) where: Base-Base interactions energy: -34.099 where: short stacking energy: -26.540 Base-Backbone interact. energy: 0.680 local terms energy: -56.238578 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -8.213 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: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -328.409565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.409565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.409565 (E_RNA) where: Base-Base interactions energy: -229.888 where: short stacking energy: -96.893 Base-Backbone interact. energy: -0.112 local terms energy: -98.409505 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.510 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: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -331.940860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.940860 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -86.029 Base-Backbone interact. energy: -0.196 local terms energy: -101.845206 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -335.545250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.545250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.545250 (E_RNA) where: Base-Base interactions energy: -235.056 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.084 local terms energy: -100.405880 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -322.382897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.382897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382897 (E_RNA) where: Base-Base interactions energy: -226.080 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.303 local terms energy: -95.999775 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -311.743240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.743240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.743240 (E_RNA) where: Base-Base interactions energy: -216.137 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.022 local terms energy: -95.585105 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -27.380 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: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -290.135541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.135541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.135541 (E_RNA) where: Base-Base interactions energy: -200.163 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.115 local terms energy: -89.857914 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -21.651 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -290.982301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.982301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.982301 (E_RNA) where: Base-Base interactions energy: -207.134 where: short stacking energy: -85.649 Base-Backbone interact. energy: -0.062 local terms energy: -83.787181 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -274.334160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.334160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.334160 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -88.923 Base-Backbone interact. energy: 0.867 local terms energy: -76.036603 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -125.307737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.307737 (E_RNA) where: Base-Base interactions energy: -72.345 where: short stacking energy: -42.423 Base-Backbone interact. energy: 1.067 local terms energy: -54.029761 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -89.731655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.731655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.731655 (E_RNA) where: Base-Base interactions energy: -30.478 where: short stacking energy: -27.154 Base-Backbone interact. energy: 0.667 local terms energy: -59.921114 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -329.865878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.865878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.865878 (E_RNA) where: Base-Base interactions energy: -229.395 where: short stacking energy: -101.632 Base-Backbone interact. energy: -0.581 local terms energy: -99.889721 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -322.538894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.538894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.538894 (E_RNA) where: Base-Base interactions energy: -222.691 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.622 local terms energy: -99.226219 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -323.407840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.407840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.407840 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.296 local terms energy: -91.604001 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -322.979098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.979098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979098 (E_RNA) where: Base-Base interactions energy: -227.770 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.101 local terms energy: -95.107604 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -302.323286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.323286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.323286 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -83.653 Base-Backbone interact. energy: -0.211 local terms energy: -89.069703 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.517 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -282.854123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.854123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.854123 (E_RNA) where: Base-Base interactions energy: -196.583 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.318 local terms energy: -85.953668 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.698 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -279.295238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.295238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.295238 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.027 local terms energy: -81.705200 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -22.661 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -266.844898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.844898 (E_RNA) where: Base-Base interactions energy: -190.964 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.817 local terms energy: -75.063670 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -140.011634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.011634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.011634 (E_RNA) where: Base-Base interactions energy: -83.540 where: short stacking energy: -39.880 Base-Backbone interact. energy: 0.705 local terms energy: -57.176747 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -98.770299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.770299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.770299 (E_RNA) where: Base-Base interactions energy: -35.382 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.280 local terms energy: -63.108197 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -328.693742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.693742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.693742 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.498 local terms energy: -100.324119 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -327.679228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.679228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.679228 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -87.989 Base-Backbone interact. energy: -1.200 local terms energy: -96.873806 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -25.147 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -318.659137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659137 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.179 local terms energy: -92.908663 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -312.866726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.866726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.866726 (E_RNA) where: Base-Base interactions energy: -217.903 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.176 local terms energy: -94.787017 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -301.179745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.179745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.179745 (E_RNA) where: Base-Base interactions energy: -212.535 where: short stacking energy: -88.154 Base-Backbone interact. energy: -0.178 local terms energy: -88.467050 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -24.689 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -290.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.052461 (E_RNA) where: Base-Base interactions energy: -207.817 where: short stacking energy: -85.740 Base-Backbone interact. energy: -0.168 local terms energy: -82.068192 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -21.369 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -269.603712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.603712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.603712 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.104 local terms energy: -82.119166 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -21.203 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -285.139640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.139640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.139640 (E_RNA) where: Base-Base interactions energy: -198.187 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.668 local terms energy: -86.284445 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -97.593213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.593213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.593213 (E_RNA) where: Base-Base interactions energy: -25.784 where: short stacking energy: -19.754 Base-Backbone interact. energy: -0.334 local terms energy: -71.475637 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -3.371 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -88.111870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.111870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.111870 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -25.852 Base-Backbone interact. energy: 2.975 local terms energy: -53.160208 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -1.422 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -332.677199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.677199 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.472 local terms energy: -89.318583 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -325.871014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.871014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.871014 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.829 local terms energy: -97.528013 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -314.479490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.479490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.479490 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.007 local terms energy: -85.413997 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -320.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.282411 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.006 local terms energy: -93.576089 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -289.088679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088679 (E_RNA) where: Base-Base interactions energy: -200.860 where: short stacking energy: -86.839 Base-Backbone interact. energy: 0.154 local terms energy: -88.383172 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -307.870229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.870229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.870229 (E_RNA) where: Base-Base interactions energy: -207.919 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.209 local terms energy: -99.742556 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -25.821 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: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -288.163044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.163044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.163044 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -69.989 Base-Backbone interact. energy: 2.281 local terms energy: -83.411370 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -20.289 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: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -273.589564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.589564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.589564 (E_RNA) where: Base-Base interactions energy: -192.272 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.175 local terms energy: -81.142236 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -17.372 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -106.427443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.427443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.427443 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -41.500 Base-Backbone interact. energy: -0.153 local terms energy: -66.475246 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -7.356 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -96.230501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.230501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.230501 (E_RNA) where: Base-Base interactions energy: -34.076 where: short stacking energy: -34.076 Base-Backbone interact. energy: -0.730 local terms energy: -61.424544 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -332.975368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.975368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.975368 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -99.783 Base-Backbone interact. energy: -1.161 local terms energy: -100.919799 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -28.214 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -326.715871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715871 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.032 local terms energy: -94.238733 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -315.007233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.007233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.007233 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -90.576 Base-Backbone interact. energy: -1.073 local terms energy: -97.990352 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -320.057635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.057635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.057635 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.001 local terms energy: -103.094520 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -29.157 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -283.304583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.304583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.304583 (E_RNA) where: Base-Base interactions energy: -195.808 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.427 local terms energy: -87.069466 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -291.985685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.985685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.985685 (E_RNA) where: Base-Base interactions energy: -201.470 where: short stacking energy: -84.086 Base-Backbone interact. energy: -0.504 local terms energy: -90.011493 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -285.710547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710547 (E_RNA) where: Base-Base interactions energy: -201.711 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.101 local terms energy: -83.898722 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -23.841 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -266.866265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.866265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.866265 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.258 local terms energy: -85.454655 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -122.401375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.401375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.401375 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -40.797 Base-Backbone interact. energy: 0.119 local terms energy: -58.343937 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -81.961264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.961264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.961264 (E_RNA) where: Base-Base interactions energy: -24.126 where: short stacking energy: -19.805 Base-Backbone interact. energy: -0.652 local terms energy: -57.183506 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -331.748124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.748124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.748124 (E_RNA) where: Base-Base interactions energy: -234.363 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.267 local terms energy: -97.118129 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -25.149 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: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -329.786090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786090 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -98.974 Base-Backbone interact. energy: -0.216 local terms energy: -100.674449 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -27.232 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: 220 Temperature: 1.000000 Total energy: -323.725048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.725048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.725048 (E_RNA) where: Base-Base interactions energy: -223.138 where: short stacking energy: -91.866 Base-Backbone interact. energy: -0.006 local terms energy: -100.581652 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -319.721562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.721562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.721562 (E_RNA) where: Base-Base interactions energy: -226.098 where: short stacking energy: -87.600 Base-Backbone interact. energy: -0.020 local terms energy: -93.603788 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -23.814 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -283.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.022210 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.130 local terms energy: -94.479169 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -280.900300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.900300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.900300 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.406 local terms energy: -78.562047 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -284.744850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.744850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.744850 (E_RNA) where: Base-Base interactions energy: -199.286 where: short stacking energy: -73.343 Base-Backbone interact. energy: -0.058 local terms energy: -85.401050 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -269.948476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.948476 (E_RNA) where: Base-Base interactions energy: -182.965 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.359 local terms energy: -86.624293 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -88.820570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.820570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.820570 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -31.424 Base-Backbone interact. energy: 0.145 local terms energy: -52.030121 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -92.726368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.726368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.726368 (E_RNA) where: Base-Base interactions energy: -32.652 where: short stacking energy: -28.794 Base-Backbone interact. energy: 0.131 local terms energy: -60.204978 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -2.178 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -345.690573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.690573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.690573 (E_RNA) where: Base-Base interactions energy: -245.561 where: short stacking energy: -93.325 Base-Backbone interact. energy: -0.165 local terms energy: -99.964155 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -326.436758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.436758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.436758 (E_RNA) where: Base-Base interactions energy: -225.498 where: short stacking energy: -94.037 Base-Backbone interact. energy: -0.611 local terms energy: -100.327109 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -27.798 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -317.886264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.886264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.886264 (E_RNA) where: Base-Base interactions energy: -221.047 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.078 local terms energy: -96.761618 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -305.043593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.043593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.043593 (E_RNA) where: Base-Base interactions energy: -209.470 where: short stacking energy: -90.564 Base-Backbone interact. energy: 0.415 local terms energy: -95.988466 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -29.305 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -305.527386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.527386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.527386 (E_RNA) where: Base-Base interactions energy: -206.528 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.343 local terms energy: -98.656734 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -301.423949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.423949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.423949 (E_RNA) where: Base-Base interactions energy: -217.397 where: short stacking energy: -82.076 Base-Backbone interact. energy: 1.520 local terms energy: -85.546809 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -275.590766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.590766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.590766 (E_RNA) where: Base-Base interactions energy: -194.419 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.221 local terms energy: -80.950198 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -269.008729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.008729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.008729 (E_RNA) where: Base-Base interactions energy: -186.640 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.118 local terms energy: -82.250434 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -108.415284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.415284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.415284 (E_RNA) where: Base-Base interactions energy: -36.451 where: short stacking energy: -36.451 Base-Backbone interact. energy: -0.288 local terms energy: -71.676969 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -97.318910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.318910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.318910 (E_RNA) where: Base-Base interactions energy: -35.607 where: short stacking energy: -35.607 Base-Backbone interact. energy: -0.111 local terms energy: -61.601388 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -338.831621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.831621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.831621 (E_RNA) where: Base-Base interactions energy: -240.839 where: short stacking energy: -92.604 Base-Backbone interact. energy: -0.734 local terms energy: -97.258075 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -24.795 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -336.469803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.469803 (E_RNA) where: Base-Base interactions energy: -233.153 where: short stacking energy: -98.772 Base-Backbone interact. energy: -1.218 local terms energy: -102.099242 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -320.006442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.006442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.006442 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.034 local terms energy: -97.433358 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -315.598808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.598808 (E_RNA) where: Base-Base interactions energy: -222.406 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.323 local terms energy: -92.869133 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -30.059 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -320.850632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.850632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.850632 (E_RNA) where: Base-Base interactions energy: -235.838 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.604 local terms energy: -84.409244 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -311.790725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.790725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.790725 (E_RNA) where: Base-Base interactions energy: -227.725 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.805 local terms energy: -83.261266 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -298.007638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.007638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.007638 (E_RNA) where: Base-Base interactions energy: -213.266 where: short stacking energy: -77.619 Base-Backbone interact. energy: -0.272 local terms energy: -84.468866 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -269.659353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.659353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.659353 (E_RNA) where: Base-Base interactions energy: -192.283 where: short stacking energy: -77.553 Base-Backbone interact. energy: 0.100 local terms energy: -77.476454 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -102.215207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.215207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.215207 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -35.838 Base-Backbone interact. energy: 0.019 local terms energy: -57.512511 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -10.089 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -90.273787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.273787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.273787 (E_RNA) where: Base-Base interactions energy: -31.379 where: short stacking energy: -25.684 Base-Backbone interact. energy: -1.136 local terms energy: -57.758127 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -0.973 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: 223 Temperature: 0.900000 Total energy: -343.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.890432 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -96.543 Base-Backbone interact. energy: -0.082 local terms energy: -106.516020 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -328.188203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.188203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.188203 (E_RNA) where: Base-Base interactions energy: -225.082 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.367 local terms energy: -102.738529 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -319.220507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.220507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.220507 (E_RNA) where: Base-Base interactions energy: -217.397 where: short stacking energy: -87.633 Base-Backbone interact. energy: -1.679 local terms energy: -100.144501 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -31.724 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -297.028055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.028055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.028055 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.099 local terms energy: -89.491393 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -316.576952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.576952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.576952 (E_RNA) where: Base-Base interactions energy: -220.620 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.001 local terms energy: -95.955739 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -27.481 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -295.570629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.570629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.570629 (E_RNA) where: Base-Base interactions energy: -202.025 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.072 local terms energy: -93.473478 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -20.625 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -293.281821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.281821 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.555 local terms energy: -90.422331 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -27.497 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -269.104043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.104043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.104043 (E_RNA) where: Base-Base interactions energy: -187.733 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.244 local terms energy: -81.127250 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -20.082 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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -114.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.871824 (E_RNA) where: Base-Base interactions energy: -52.213 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.169 local terms energy: -62.489433 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -9.464 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -92.283970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.283970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.283970 (E_RNA) where: Base-Base interactions energy: -24.115 where: short stacking energy: -24.115 Base-Backbone interact. energy: -0.090 local terms energy: -68.079154 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -329.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.818289 (E_RNA) where: Base-Base interactions energy: -222.980 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.018 local terms energy: -106.820409 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -26.375 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: 224 Temperature: 0.950000 Total energy: -350.649057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.649057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.649057 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.551 local terms energy: -92.684872 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.619 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -318.659703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659703 (E_RNA) where: Base-Base interactions energy: -224.728 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.007 local terms energy: -93.924807 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -284.504513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.504513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.504513 (E_RNA) where: Base-Base interactions energy: -194.002 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.122 local terms energy: -90.379742 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -310.784377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.784377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.784377 (E_RNA) where: Base-Base interactions energy: -217.397 where: short stacking energy: -89.885 Base-Backbone interact. energy: -0.149 local terms energy: -93.238437 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -298.971037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.971037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.971037 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -88.791 Base-Backbone interact. energy: -0.014 local terms energy: -96.955482 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -22.895 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -287.126617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.126617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.126617 (E_RNA) where: Base-Base interactions energy: -196.779 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.088 local terms energy: -90.259529 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -19.896 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -271.219004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.219004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.219004 (E_RNA) where: Base-Base interactions energy: -191.069 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.061 local terms energy: -80.088944 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -97.810115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.810115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.810115 (E_RNA) where: Base-Base interactions energy: -36.071 where: short stacking energy: -21.835 Base-Backbone interact. energy: 2.399 local terms energy: -64.137490 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -2.859 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -78.169977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.169977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.169977 (E_RNA) where: Base-Base interactions energy: -25.892 where: short stacking energy: -18.868 Base-Backbone interact. energy: 0.569 local terms energy: -52.846844 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -327.003133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.003133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.003133 (E_RNA) where: Base-Base interactions energy: -226.198 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.470 local terms energy: -100.335834 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -15.532 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -321.385820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.385820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.385820 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.105 local terms energy: -102.154320 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -318.956181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956181 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.028 local terms energy: -99.519823 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -26.501 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -313.719283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.719283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.719283 (E_RNA) where: Base-Base interactions energy: -223.532 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.233 local terms energy: -89.954144 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -308.471751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.471751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.471751 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -92.842 Base-Backbone interact. energy: -0.009 local terms energy: -97.618564 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -10.179 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -302.535355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.535355 (E_RNA) where: Base-Base interactions energy: -209.702 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.094 local terms energy: -92.739070 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -16.092 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -299.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.072730 (E_RNA) where: Base-Base interactions energy: -206.675 where: short stacking energy: -86.870 Base-Backbone interact. energy: -0.003 local terms energy: -92.394918 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -29.876 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -274.551969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.551969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.551969 (E_RNA) where: Base-Base interactions energy: -183.033 where: short stacking energy: -75.474 Base-Backbone interact. energy: -0.278 local terms energy: -91.240771 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -111.467229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.467229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.467229 (E_RNA) where: Base-Base interactions energy: -38.463 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.081 local terms energy: -72.923052 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -89.904619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.904619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.904619 (E_RNA) where: Base-Base interactions energy: -32.507 where: short stacking energy: -24.414 Base-Backbone interact. energy: 1.908 local terms energy: -59.306236 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 1.685 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -326.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.003810 (E_RNA) where: Base-Base interactions energy: -227.237 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.269 local terms energy: -98.498365 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -18.015 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -320.233682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.233682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.233682 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.388 local terms energy: -94.815089 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -15.432 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -321.297777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.297777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.297777 (E_RNA) where: Base-Base interactions energy: -226.979 where: short stacking energy: -88.145 Base-Backbone interact. energy: -0.030 local terms energy: -94.289080 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -9.429 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -305.973472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.973472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.973472 (E_RNA) where: Base-Base interactions energy: -211.057 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.304 local terms energy: -94.612295 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -23.882 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -315.607932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.607932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.607932 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.004 local terms energy: -94.568964 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -302.531148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.531148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.531148 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.376 local terms energy: -95.123325 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -306.422714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.422714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.422714 (E_RNA) where: Base-Base interactions energy: -209.998 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.096 local terms energy: -96.327890 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -274.816636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.816636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.816636 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.133 local terms energy: -73.936852 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -90.218901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.218901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.218901 (E_RNA) where: Base-Base interactions energy: -30.909 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.173 local terms energy: -59.136915 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -92.276530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.276530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.276530 (E_RNA) where: Base-Base interactions energy: -31.059 where: short stacking energy: -19.839 Base-Backbone interact. energy: -1.060 local terms energy: -60.157557 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -332.100116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.100116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100116 (E_RNA) where: Base-Base interactions energy: -227.063 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.350 local terms energy: -104.686902 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -26.183 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: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -320.588448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.588448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.588448 (E_RNA) where: Base-Base interactions energy: -233.863 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.889 local terms energy: -85.836399 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -23.770 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -321.901464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.901464 (E_RNA) where: Base-Base interactions energy: -218.295 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.016 local terms energy: -103.590647 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -28.174 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -316.507477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.507477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.507477 (E_RNA) where: Base-Base interactions energy: -225.133 where: short stacking energy: -95.739 Base-Backbone interact. energy: -0.048 local terms energy: -91.326099 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.841 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -300.027405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.027405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.027405 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.283 local terms energy: -94.883635 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -299.723255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.723255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.723255 (E_RNA) where: Base-Base interactions energy: -208.786 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.601 local terms energy: -90.336479 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -286.502848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.502848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502848 (E_RNA) where: Base-Base interactions energy: -201.371 where: short stacking energy: -86.265 Base-Backbone interact. energy: -0.002 local terms energy: -85.129663 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -289.348355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348355 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.001 local terms energy: -90.754425 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -100.055401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.055401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.055401 (E_RNA) where: Base-Base interactions energy: -35.947 where: short stacking energy: -34.317 Base-Backbone interact. energy: -0.538 local terms energy: -63.570717 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -96.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.491787 (E_RNA) where: Base-Base interactions energy: -43.816 where: short stacking energy: -34.377 Base-Backbone interact. energy: -0.244 local terms energy: -52.432370 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -333.148739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.148739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.148739 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -88.014 Base-Backbone interact. energy: 0.343 local terms energy: -101.676282 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -25.137 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -320.687977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.687977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.687977 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -100.263 Base-Backbone interact. energy: 0.557 local terms energy: -102.540203 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -326.459992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.459992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459992 (E_RNA) where: Base-Base interactions energy: -228.365 where: short stacking energy: -97.122 Base-Backbone interact. energy: -0.025 local terms energy: -98.070055 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -312.410760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.410760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.410760 (E_RNA) where: Base-Base interactions energy: -219.416 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.166 local terms energy: -92.829648 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -311.605425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.605425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605425 (E_RNA) where: Base-Base interactions energy: -218.872 where: short stacking energy: -79.203 Base-Backbone interact. energy: -0.106 local terms energy: -92.627423 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -297.537493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.537493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.537493 (E_RNA) where: Base-Base interactions energy: -208.382 where: short stacking energy: -86.862 Base-Backbone interact. energy: 0.681 local terms energy: -89.836301 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -290.293743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.293743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.293743 (E_RNA) where: Base-Base interactions energy: -208.262 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.016 local terms energy: -82.016417 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -23.898 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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -291.692621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.692621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.692621 (E_RNA) where: Base-Base interactions energy: -196.587 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.800 local terms energy: -94.305310 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -93.657496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.657496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.657496 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.241 local terms energy: -58.820956 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -1.799 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: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -106.826094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.826094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.826094 (E_RNA) where: Base-Base interactions energy: -37.040 where: short stacking energy: -37.040 Base-Backbone interact. energy: -0.010 local terms energy: -69.775736 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -339.918222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.918222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.918222 (E_RNA) where: Base-Base interactions energy: -242.029 where: short stacking energy: -96.531 Base-Backbone interact. energy: 0.253 local terms energy: -98.141778 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -25.733 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -328.821879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.821879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.821879 (E_RNA) where: Base-Base interactions energy: -223.662 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.742 local terms energy: -104.418762 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -309.655245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.655245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.655245 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.128 local terms energy: -96.638996 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -315.826353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.826353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.826353 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.002 local terms energy: -92.028803 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -300.606083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.606083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.606083 (E_RNA) where: Base-Base interactions energy: -203.271 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.072 local terms energy: -97.262648 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -281.342928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.342928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.342928 (E_RNA) where: Base-Base interactions energy: -190.157 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.202 local terms energy: -90.983678 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -297.449998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.449998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449998 (E_RNA) where: Base-Base interactions energy: -212.483 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.897 local terms energy: -84.069793 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -287.036133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.036133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.036133 (E_RNA) where: Base-Base interactions energy: -200.509 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.533 local terms energy: -85.993596 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -104.175042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.175042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.175042 (E_RNA) where: Base-Base interactions energy: -35.961 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.091 local terms energy: -68.123096 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -93.970410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.970410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.970410 (E_RNA) where: Base-Base interactions energy: -27.744 where: short stacking energy: -27.526 Base-Backbone interact. energy: 0.492 local terms energy: -66.718315 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -0.682 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -337.027097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.027097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.027097 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.123 local terms energy: -102.350152 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -28.932 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -321.880080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.880080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.880080 (E_RNA) where: Base-Base interactions energy: -224.757 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.005 local terms energy: -97.118030 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -321.991813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.991813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.991813 (E_RNA) where: Base-Base interactions energy: -224.344 where: short stacking energy: -98.214 Base-Backbone interact. energy: -0.002 local terms energy: -97.646148 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -315.638938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.638938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638938 (E_RNA) where: Base-Base interactions energy: -221.913 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.114 local terms energy: -93.611824 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -319.215834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.215834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.215834 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -90.587 Base-Backbone interact. energy: -0.066 local terms energy: -98.257558 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -293.137513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.137513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.137513 (E_RNA) where: Base-Base interactions energy: -201.782 where: short stacking energy: -80.556 Base-Backbone interact. energy: -0.053 local terms energy: -91.301747 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -20.224 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -284.698971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.698971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.698971 (E_RNA) where: Base-Base interactions energy: -187.719 where: short stacking energy: -79.276 Base-Backbone interact. energy: -0.575 local terms energy: -96.405585 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -288.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.870633 (E_RNA) where: Base-Base interactions energy: -196.547 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.028 local terms energy: -92.296139 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -100.037483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.037483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.037483 (E_RNA) where: Base-Base interactions energy: -37.159 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.403 local terms energy: -62.475854 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -3.047 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -105.830602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.830602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.830602 (E_RNA) where: Base-Base interactions energy: -36.999 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.152 local terms energy: -68.679056 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -331.645629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.645629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.645629 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.001 local terms energy: -103.050446 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -327.213650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.213650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.213650 (E_RNA) where: Base-Base interactions energy: -223.072 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.003 local terms energy: -104.139199 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -28.346 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -324.649582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.649582 (E_RNA) where: Base-Base interactions energy: -217.788 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.748 local terms energy: -106.114311 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -311.041466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.041466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.041466 (E_RNA) where: Base-Base interactions energy: -222.614 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.989 local terms energy: -87.438247 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -310.895951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.895951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.895951 (E_RNA) where: Base-Base interactions energy: -221.441 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.135 local terms energy: -89.319896 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -300.092103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.092103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.092103 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -85.549 Base-Backbone interact. energy: -0.006 local terms energy: -93.077957 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.907 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: 231 Temperature: 1.200000 Total energy: -289.897128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.897128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.897128 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -87.632 Base-Backbone interact. energy: -0.505 local terms energy: -83.247736 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -276.858816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.858816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.858816 (E_RNA) where: Base-Base interactions energy: -200.120 where: short stacking energy: -82.989 Base-Backbone interact. energy: 0.680 local terms energy: -77.418491 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -7.903 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -25.109 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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -111.033110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.033110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.033110 (E_RNA) where: Base-Base interactions energy: -54.178 where: short stacking energy: -36.243 Base-Backbone interact. energy: 1.583 local terms energy: -58.437812 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -96.049144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.049144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.049144 (E_RNA) where: Base-Base interactions energy: -48.707 where: short stacking energy: -31.261 Base-Backbone interact. energy: 2.111 local terms energy: -49.452873 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -333.810104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.810104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.810104 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.032 local terms energy: -98.613437 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -329.463179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.463179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.463179 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.074 local terms energy: -92.752536 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -27.898 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: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -309.048608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.048608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.048608 (E_RNA) where: Base-Base interactions energy: -215.667 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.292 local terms energy: -93.089591 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -314.522597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.522597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.522597 (E_RNA) where: Base-Base interactions energy: -212.110 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.539 local terms energy: -101.873593 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -303.259485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.259485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.259485 (E_RNA) where: Base-Base interactions energy: -203.542 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.438 local terms energy: -99.279393 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -25.720 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: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -296.931895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.931895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.931895 (E_RNA) where: Base-Base interactions energy: -212.262 where: short stacking energy: -79.729 Base-Backbone interact. energy: -1.217 local terms energy: -83.452653 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -299.522442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.522442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.522442 (E_RNA) where: Base-Base interactions energy: -213.837 where: short stacking energy: -91.681 Base-Backbone interact. energy: 1.291 local terms energy: -86.976937 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -283.899803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.899803 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.108 local terms energy: -90.312014 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -108.694235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.694235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.694235 (E_RNA) where: Base-Base interactions energy: -42.481 where: short stacking energy: -33.881 Base-Backbone interact. energy: -0.129 local terms energy: -66.084078 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -107.338004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.338004 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -26.007 Base-Backbone interact. energy: -0.247 local terms energy: -65.959061 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -332.572594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.572594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.572594 (E_RNA) where: Base-Base interactions energy: -234.536 where: short stacking energy: -99.143 Base-Backbone interact. energy: -0.695 local terms energy: -97.341044 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -28.847 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -331.133503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.133503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.133503 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.001 local terms energy: -96.798944 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -320.752334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.752334 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.698 local terms energy: -89.287999 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -25.616 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -312.837736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.837736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837736 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -87.273 Base-Backbone interact. energy: -0.236 local terms energy: -89.221800 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -313.774276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.774276 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.788 local terms energy: -97.374114 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -288.378994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.378994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.378994 (E_RNA) where: Base-Base interactions energy: -206.824 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.081 local terms energy: -81.473920 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -292.908515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.908515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.908515 (E_RNA) where: Base-Base interactions energy: -209.452 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.621 local terms energy: -82.835747 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -281.135315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.135315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.135315 (E_RNA) where: Base-Base interactions energy: -185.712 where: short stacking energy: -73.943 Base-Backbone interact. energy: -0.415 local terms energy: -95.008427 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -95.816008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.816008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.816008 (E_RNA) where: Base-Base interactions energy: -31.509 where: short stacking energy: -27.799 Base-Backbone interact. energy: -0.063 local terms energy: -64.243911 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -98.862895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.862895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.862895 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -34.433 Base-Backbone interact. energy: 0.717 local terms energy: -59.158622 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -330.191371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.191371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.191371 (E_RNA) where: Base-Base interactions energy: -230.136 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.003 local terms energy: -100.052030 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -326.163905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.163905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.163905 (E_RNA) where: Base-Base interactions energy: -228.339 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.091 local terms energy: -97.734486 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.968 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -319.936473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.936473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.936473 (E_RNA) where: Base-Base interactions energy: -224.382 where: short stacking energy: -95.353 Base-Backbone interact. energy: -0.075 local terms energy: -95.478890 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -318.455970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.455970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.455970 (E_RNA) where: Base-Base interactions energy: -220.356 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.004 local terms energy: -98.096294 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -305.979542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.979542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.979542 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.253 local terms energy: -91.161894 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -288.717615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.717615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.717615 (E_RNA) where: Base-Base interactions energy: -204.419 where: short stacking energy: -87.149 Base-Backbone interact. energy: 1.017 local terms energy: -85.315469 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -300.187473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.187473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.187473 (E_RNA) where: Base-Base interactions energy: -215.876 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.000 local terms energy: -84.311356 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -281.704978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.704978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.704978 (E_RNA) where: Base-Base interactions energy: -193.076 where: short stacking energy: -75.055 Base-Backbone interact. energy: 0.476 local terms energy: -89.104095 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -97.281712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.281712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.281712 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -19.148 Base-Backbone interact. energy: -0.719 local terms energy: -52.425809 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: 8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -95.225133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.225133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.225133 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -23.394 Base-Backbone interact. energy: 1.262 local terms energy: -52.023213 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: 4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -326.612090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.612090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.612090 (E_RNA) where: Base-Base interactions energy: -224.898 where: short stacking energy: -100.482 Base-Backbone interact. energy: 0.424 local terms energy: -102.137605 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -323.054234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.054234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.054234 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.405 local terms energy: -99.647623 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -12.773 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -321.195078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.195078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.195078 (E_RNA) where: Base-Base interactions energy: -222.449 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.023 local terms energy: -98.722377 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -310.099451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.099451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.099451 (E_RNA) where: Base-Base interactions energy: -215.521 where: short stacking energy: -87.409 Base-Backbone interact. energy: -0.003 local terms energy: -94.574703 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -305.167960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.167960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.167960 (E_RNA) where: Base-Base interactions energy: -211.699 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.003 local terms energy: -93.466148 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -288.201920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.201920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.201920 (E_RNA) where: Base-Base interactions energy: -198.094 where: short stacking energy: -74.073 Base-Backbone interact. energy: -1.009 local terms energy: -89.099418 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -13.466 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -301.979068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.979068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.979068 (E_RNA) where: Base-Base interactions energy: -217.493 where: short stacking energy: -81.509 Base-Backbone interact. energy: 0.665 local terms energy: -85.151162 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -270.443685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.443685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.443685 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.137 local terms energy: -74.265213 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -17.749 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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -96.360467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.360467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.360467 (E_RNA) where: Base-Base interactions energy: -46.029 where: short stacking energy: -27.453 Base-Backbone interact. energy: -0.120 local terms energy: -50.211097 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: 3.047 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -88.079329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.079329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.079329 (E_RNA) where: Base-Base interactions energy: -31.984 where: short stacking energy: -30.633 Base-Backbone interact. energy: 0.902 local terms energy: -56.997322 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -1.712 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -327.206981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.206981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.206981 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -90.536 Base-Backbone interact. energy: 0.403 local terms energy: -96.629380 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -322.075310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.075310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.075310 (E_RNA) where: Base-Base interactions energy: -222.245 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.000 local terms energy: -99.830146 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -324.387166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.387166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.387166 (E_RNA) where: Base-Base interactions energy: -222.324 where: short stacking energy: -92.854 Base-Backbone interact. energy: 1.253 local terms energy: -103.316284 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -25.511 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -311.006284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.006284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.006284 (E_RNA) where: Base-Base interactions energy: -216.969 where: short stacking energy: -86.326 Base-Backbone interact. energy: -1.672 local terms energy: -92.365437 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -315.242336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.242336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.242336 (E_RNA) where: Base-Base interactions energy: -218.868 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.559 local terms energy: -95.815577 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -285.633270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.633270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633270 (E_RNA) where: Base-Base interactions energy: -198.248 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.561 local terms energy: -86.824007 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -292.075289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.075289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.075289 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.035 local terms energy: -89.735310 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.884 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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -289.787380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.787380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.787380 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -79.929 Base-Backbone interact. energy: -0.128 local terms energy: -90.291428 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -101.696492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.696492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.696492 (E_RNA) where: Base-Base interactions energy: -30.802 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.095 local terms energy: -70.799234 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -5.224 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: 236 Temperature: 1.350000 Total energy: -83.907002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.907002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.907002 (E_RNA) where: Base-Base interactions energy: -23.829 where: short stacking energy: -22.074 Base-Backbone interact. energy: -0.079 local terms energy: -59.999510 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -12.064 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -331.717810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.717810 (E_RNA) where: Base-Base interactions energy: -235.027 where: short stacking energy: -88.466 Base-Backbone interact. energy: -0.198 local terms energy: -96.493463 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -324.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.331826 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.002 local terms energy: -97.001048 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -29.215 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: 237 Temperature: 1.000000 Total energy: -318.711380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.711380 (E_RNA) where: Base-Base interactions energy: -220.077 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.005 local terms energy: -98.629140 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -322.779402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.779402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.779402 (E_RNA) where: Base-Base interactions energy: -224.784 where: short stacking energy: -94.602 Base-Backbone interact. energy: -0.002 local terms energy: -97.993255 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -29.563 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -319.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.479083 (E_RNA) where: Base-Base interactions energy: -223.074 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.003 local terms energy: -96.402339 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -29.272 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: 237 Temperature: 1.150000 Total energy: -295.002122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.002122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002122 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.036 local terms energy: -81.806765 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -298.024332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.024332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.024332 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.003 local terms energy: -91.512130 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -295.656128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.656128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.656128 (E_RNA) where: Base-Base interactions energy: -211.440 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.143 local terms energy: -84.073232 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -23.133 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -110.348940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.348940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.348940 (E_RNA) where: Base-Base interactions energy: -56.421 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.508 local terms energy: -53.419665 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -92.172354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.172354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.172354 (E_RNA) where: Base-Base interactions energy: -40.314 where: short stacking energy: -34.578 Base-Backbone interact. energy: 0.061 local terms energy: -51.919347 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -2.770 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -335.709885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.709885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.709885 (E_RNA) where: Base-Base interactions energy: -239.570 where: short stacking energy: -93.647 Base-Backbone interact. energy: -0.639 local terms energy: -95.500382 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -331.578495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.578495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.578495 (E_RNA) where: Base-Base interactions energy: -229.632 where: short stacking energy: -97.992 Base-Backbone interact. energy: 0.131 local terms energy: -102.078161 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -317.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.888830 (E_RNA) where: Base-Base interactions energy: -224.354 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.098 local terms energy: -93.436198 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -19.413 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -312.735540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.735540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.735540 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -89.106 Base-Backbone interact. energy: -0.155 local terms energy: -79.317866 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.958 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -303.789548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.789548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.789548 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.790 local terms energy: -93.312470 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -24.398 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -311.014284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.014284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.014284 (E_RNA) where: Base-Base interactions energy: -213.683 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.004 local terms energy: -97.327059 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -300.519605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.519605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.519605 (E_RNA) where: Base-Base interactions energy: -205.390 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.232 local terms energy: -94.897742 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -259.140455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.140455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.140455 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.111 local terms energy: -84.868262 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -21.006 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: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -90.967254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.967254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.967254 (E_RNA) where: Base-Base interactions energy: -31.183 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.303 local terms energy: -59.481724 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -96.499804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.499804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.499804 (E_RNA) where: Base-Base interactions energy: -36.057 where: short stacking energy: -22.144 Base-Backbone interact. energy: -1.149 local terms energy: -59.294284 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -4.432 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -336.281077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.281077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.281077 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -95.596 Base-Backbone interact. energy: -1.321 local terms energy: -101.751222 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -332.552574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.552574 (E_RNA) where: Base-Base interactions energy: -225.365 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.029 local terms energy: -107.159125 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -26.024 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -321.001718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.001718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.001718 (E_RNA) where: Base-Base interactions energy: -224.712 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.240 local terms energy: -96.049828 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -27.581 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: 239 Temperature: 1.050000 Total energy: -319.182474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.182474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.182474 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.013 local terms energy: -94.914737 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -26.920 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: 239 Temperature: 1.100000 Total energy: -306.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.262169 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.038 local terms energy: -92.705012 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -294.271101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.271101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.271101 (E_RNA) where: Base-Base interactions energy: -207.380 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.782 local terms energy: -86.109204 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -282.975847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.975847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.975847 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.008 local terms energy: -88.797571 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -275.160491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.160491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.160491 (E_RNA) where: Base-Base interactions energy: -192.609 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.057 local terms energy: -82.494945 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -92.140914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.140914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.140914 (E_RNA) where: Base-Base interactions energy: -27.683 where: short stacking energy: -27.683 Base-Backbone interact. energy: 2.170 local terms energy: -66.628005 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.675 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -101.029557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.029557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.029557 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -37.800 Base-Backbone interact. energy: 4.515 local terms energy: -65.325395 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -328.534325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.534325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.534325 (E_RNA) where: Base-Base interactions energy: -228.678 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.009 local terms energy: -99.847686 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -27.399 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -328.881454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.881454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.881454 (E_RNA) where: Base-Base interactions energy: -230.386 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.888 local terms energy: -97.607145 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -317.321217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.321217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.321217 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.014 local terms energy: -95.392468 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -25.620 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -320.026523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026523 (E_RNA) where: Base-Base interactions energy: -221.178 where: short stacking energy: -95.704 Base-Backbone interact. energy: -0.001 local terms energy: -98.848198 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -306.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.661924 (E_RNA) where: Base-Base interactions energy: -219.269 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.064 local terms energy: -87.328743 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -300.724370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724370 (E_RNA) where: Base-Base interactions energy: -207.178 where: short stacking energy: -81.745 Base-Backbone interact. energy: -1.758 local terms energy: -91.788857 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -24.705 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: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -298.654947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.654947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.654947 (E_RNA) where: Base-Base interactions energy: -221.177 where: short stacking energy: -87.848 Base-Backbone interact. energy: -0.132 local terms energy: -77.346240 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -22.096 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -270.392338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.392338 (E_RNA) where: Base-Base interactions energy: -187.055 where: short stacking energy: -72.951 Base-Backbone interact. energy: -0.071 local terms energy: -83.266428 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -101.599510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.599510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.599510 (E_RNA) where: Base-Base interactions energy: -44.128 where: short stacking energy: -42.206 Base-Backbone interact. energy: -0.180 local terms energy: -57.291137 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -102.292414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.292414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.292414 (E_RNA) where: Base-Base interactions energy: -37.732 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.111 local terms energy: -64.449693 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -7.292 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -332.459591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.459591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.459591 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.020 local terms energy: -103.368951 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -324.899861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.899861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.899861 (E_RNA) where: Base-Base interactions energy: -228.552 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.127 local terms energy: -96.221004 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -320.872932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.872932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.872932 (E_RNA) where: Base-Base interactions energy: -219.778 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.000 local terms energy: -101.094885 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -29.172 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -321.587757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.587757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.587757 (E_RNA) where: Base-Base interactions energy: -228.145 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.465 local terms energy: -92.977281 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -26.867 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -298.163241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.163241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.163241 (E_RNA) where: Base-Base interactions energy: -206.682 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.199 local terms energy: -91.282054 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.164 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: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -302.663031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.663031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.663031 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -82.711 Base-Backbone interact. energy: 0.128 local terms energy: -86.712000 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -301.988690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.988690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.988690 (E_RNA) where: Base-Base interactions energy: -198.328 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.006 local terms energy: -103.654897 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -267.821578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.821578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.821578 (E_RNA) where: Base-Base interactions energy: -184.390 where: short stacking energy: -79.752 Base-Backbone interact. energy: 0.946 local terms energy: -84.377403 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -9.959 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -137.944293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.944293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.944293 (E_RNA) where: Base-Base interactions energy: -74.963 where: short stacking energy: -26.935 Base-Backbone interact. energy: -1.703 local terms energy: -61.278111 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -124.653084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.653084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.653084 (E_RNA) where: Base-Base interactions energy: -57.509 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.166 local terms energy: -66.978117 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -330.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.828830 (E_RNA) where: Base-Base interactions energy: -233.295 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.026 local terms energy: -97.507562 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -316.123556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.123556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.123556 (E_RNA) where: Base-Base interactions energy: -220.213 where: short stacking energy: -94.114 Base-Backbone interact. energy: -0.011 local terms energy: -95.900039 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -30.151 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -314.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211280 (E_RNA) where: Base-Base interactions energy: -218.656 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.226 local terms energy: -95.329124 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -315.948761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.948761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.948761 (E_RNA) where: Base-Base interactions energy: -216.551 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.003 local terms energy: -99.394482 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -25.871 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -292.977845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.977845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.977845 (E_RNA) where: Base-Base interactions energy: -213.259 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.722 local terms energy: -78.997009 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -23.528 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: 242 Temperature: 1.150000 Total energy: -296.328747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.328747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.328747 (E_RNA) where: Base-Base interactions energy: -199.883 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.159 local terms energy: -96.286771 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -293.549174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.549174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549174 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.754 local terms energy: -88.789838 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -283.273139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.273139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.273139 (E_RNA) where: Base-Base interactions energy: -199.605 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.321 local terms energy: -83.346728 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -89.940578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.940578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.940578 (E_RNA) where: Base-Base interactions energy: -39.805 where: short stacking energy: -35.462 Base-Backbone interact. energy: -0.136 local terms energy: -49.998819 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: 2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -124.674909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.674909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.674909 (E_RNA) where: Base-Base interactions energy: -77.274 where: short stacking energy: -32.983 Base-Backbone interact. energy: -0.324 local terms energy: -47.076647 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: 3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -331.062203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.062203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.062203 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.647 local terms energy: -97.940881 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -28.046 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -321.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.976699 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -89.465 Base-Backbone interact. energy: 0.121 local terms energy: -104.660560 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -27.245 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -311.789509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.789509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.789509 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.591 local terms energy: -81.591203 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -24.827 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -314.270264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.270264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.270264 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.001 local terms energy: -101.546679 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -315.379181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.379181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.379181 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.551 local terms energy: -87.380484 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -305.460536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.460536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.460536 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.026 local terms energy: -80.919074 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -293.613680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.613680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.613680 (E_RNA) where: Base-Base interactions energy: -200.679 where: short stacking energy: -87.478 Base-Backbone interact. energy: -0.187 local terms energy: -92.748136 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -304.635257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.635257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.635257 (E_RNA) where: Base-Base interactions energy: -211.235 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.028 local terms energy: -93.371777 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -99.773532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.773532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.773532 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.544 local terms energy: -55.559659 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -169.961767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.961767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.961767 (E_RNA) where: Base-Base interactions energy: -101.391 where: short stacking energy: -59.894 Base-Backbone interact. energy: -0.305 local terms energy: -68.265914 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -327.210722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.210722 (E_RNA) where: Base-Base interactions energy: -230.865 where: short stacking energy: -80.333 Base-Backbone interact. energy: 0.141 local terms energy: -96.487375 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -24.309 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -327.065727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.065727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.065727 (E_RNA) where: Base-Base interactions energy: -228.684 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.001 local terms energy: -98.380987 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -12.759 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -328.546471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.546471 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.084 local terms energy: -88.422049 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -20.010 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -317.666648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.666648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.666648 (E_RNA) where: Base-Base interactions energy: -224.720 where: short stacking energy: -92.695 Base-Backbone interact. energy: -0.040 local terms energy: -92.907389 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -309.715690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.715690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.715690 (E_RNA) where: Base-Base interactions energy: -213.596 where: short stacking energy: -87.923 Base-Backbone interact. energy: -0.155 local terms energy: -95.964558 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -300.569158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.569158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.569158 (E_RNA) where: Base-Base interactions energy: -206.563 where: short stacking energy: -88.163 Base-Backbone interact. energy: -0.460 local terms energy: -93.545930 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -21.845 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -294.461206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.461206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.461206 (E_RNA) where: Base-Base interactions energy: -213.107 where: short stacking energy: -97.080 Base-Backbone interact. energy: -0.051 local terms energy: -81.302563 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -271.480819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.480819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.480819 (E_RNA) where: Base-Base interactions energy: -193.353 where: short stacking energy: -83.849 Base-Backbone interact. energy: 0.462 local terms energy: -78.589582 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -215.831448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.831448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.831448 (E_RNA) where: Base-Base interactions energy: -146.950 where: short stacking energy: -61.242 Base-Backbone interact. energy: 0.267 local terms energy: -69.147606 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -86.217175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.217175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.217175 (E_RNA) where: Base-Base interactions energy: -28.952 where: short stacking energy: -27.270 Base-Backbone interact. energy: 1.229 local terms energy: -58.494581 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -0.191 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -337.974763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.974763 (E_RNA) where: Base-Base interactions energy: -241.396 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.311 local terms energy: -96.267121 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -27.287 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -327.201962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.201962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.201962 (E_RNA) where: Base-Base interactions energy: -221.767 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.148 local terms energy: -105.286858 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -27.760 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -309.509205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.509205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.509205 (E_RNA) where: Base-Base interactions energy: -211.462 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.049 local terms energy: -97.998291 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -27.289 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -317.851524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.851524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.851524 (E_RNA) where: Base-Base interactions energy: -222.711 where: short stacking energy: -93.517 Base-Backbone interact. energy: -0.073 local terms energy: -95.066612 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -304.993976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.993976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.993976 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.469 local terms energy: -99.925434 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -295.380173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380173 (E_RNA) where: Base-Base interactions energy: -200.311 where: short stacking energy: -83.267 Base-Backbone interact. energy: -0.360 local terms energy: -94.709746 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -297.610826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.610826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.610826 (E_RNA) where: Base-Base interactions energy: -202.532 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.099 local terms energy: -94.979772 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -266.104783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.104783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.104783 (E_RNA) where: Base-Base interactions energy: -184.698 where: short stacking energy: -79.295 Base-Backbone interact. energy: -0.256 local terms energy: -81.150387 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -240.594278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.594278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.594278 (E_RNA) where: Base-Base interactions energy: -155.265 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.022 local terms energy: -85.307189 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -99.699371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.699371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.699371 (E_RNA) where: Base-Base interactions energy: -43.570 where: short stacking energy: -26.615 Base-Backbone interact. energy: 0.250 local terms energy: -56.379289 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -333.419194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.419194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.419194 (E_RNA) where: Base-Base interactions energy: -235.354 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.297 local terms energy: -97.768356 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -16.716 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -329.234942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.234942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.234942 (E_RNA) where: Base-Base interactions energy: -229.231 where: short stacking energy: -97.591 Base-Backbone interact. energy: -0.003 local terms energy: -100.000283 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -15.513 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -300.512696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.512696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.512696 (E_RNA) where: Base-Base interactions energy: -217.369 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.086 local terms energy: -83.057245 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -320.730811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.730811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.730811 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -89.693 Base-Backbone interact. energy: -0.006 local terms energy: -96.127253 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -292.138217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.138217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138217 (E_RNA) where: Base-Base interactions energy: -198.676 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.097 local terms energy: -93.365180 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -28.033 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: 246 Temperature: 1.150000 Total energy: -305.926405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.926405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.926405 (E_RNA) where: Base-Base interactions energy: -211.686 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.084 local terms energy: -94.155879 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -25.235 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -291.434848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.434848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.434848 (E_RNA) where: Base-Base interactions energy: -200.097 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.300 local terms energy: -91.037293 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -275.900446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.900446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.900446 (E_RNA) where: Base-Base interactions energy: -185.191 where: short stacking energy: -81.020 Base-Backbone interact. energy: -0.044 local terms energy: -90.664762 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -233.283474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.283474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.283474 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.114 local terms energy: -79.838364 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -18.486 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -93.831630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.831630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.831630 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -23.036 Base-Backbone interact. energy: 0.148 local terms energy: -59.971658 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -334.092923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.092923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.092923 (E_RNA) where: Base-Base interactions energy: -240.624 where: short stacking energy: -86.845 Base-Backbone interact. energy: 0.269 local terms energy: -93.737257 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -24.283 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -325.508829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.508829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.508829 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -91.380 Base-Backbone interact. energy: 0.459 local terms energy: -97.488464 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -309.201362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.201362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.201362 (E_RNA) where: Base-Base interactions energy: -213.880 where: short stacking energy: -87.874 Base-Backbone interact. energy: 0.649 local terms energy: -95.970539 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -304.578489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.578489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.578489 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.006 local terms energy: -92.067635 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -308.233068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.233068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.233068 (E_RNA) where: Base-Base interactions energy: -214.759 where: short stacking energy: -82.782 Base-Backbone interact. energy: -0.338 local terms energy: -93.136921 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -11.522 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -287.998609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.998609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.998609 (E_RNA) where: Base-Base interactions energy: -210.212 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.117 local terms energy: -77.669419 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -290.818881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.818881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.818881 (E_RNA) where: Base-Base interactions energy: -202.033 where: short stacking energy: -85.334 Base-Backbone interact. energy: -0.374 local terms energy: -88.411662 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -23.534 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: 247 Temperature: 1.250000 Total energy: -296.223924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.223924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223924 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.109 local terms energy: -90.697530 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -266.972113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.972113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.972113 (E_RNA) where: Base-Base interactions energy: -190.558 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.114 local terms energy: -76.299724 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -19.760 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -103.456093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.456093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.456093 (E_RNA) where: Base-Base interactions energy: -34.248 where: short stacking energy: -25.153 Base-Backbone interact. energy: 0.077 local terms energy: -69.284494 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -333.698968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.698968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.698968 (E_RNA) where: Base-Base interactions energy: -229.073 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.022 local terms energy: -104.604204 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -325.623446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.623446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623446 (E_RNA) where: Base-Base interactions energy: -230.639 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.018 local terms energy: -94.966339 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -29.100 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -320.664106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.664106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.664106 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -92.765 Base-Backbone interact. energy: -0.311 local terms energy: -86.150179 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -18.808 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -311.449532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.449532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.449532 (E_RNA) where: Base-Base interactions energy: -220.691 where: short stacking energy: -90.664 Base-Backbone interact. energy: -0.003 local terms energy: -90.755323 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -305.562496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.562496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.562496 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.576 local terms energy: -97.311265 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -28.260 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -298.922889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.922889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.922889 (E_RNA) where: Base-Base interactions energy: -211.313 where: short stacking energy: -84.591 Base-Backbone interact. energy: -0.007 local terms energy: -87.602489 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -23.182 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -306.070137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.070137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.070137 (E_RNA) where: Base-Base interactions energy: -218.724 where: short stacking energy: -84.824 Base-Backbone interact. energy: 0.219 local terms energy: -87.565203 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -23.708 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -277.646771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646771 (E_RNA) where: Base-Base interactions energy: -201.758 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.235 local terms energy: -75.653297 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.551 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -282.929777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.929777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929777 (E_RNA) where: Base-Base interactions energy: -195.940 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.274 local terms energy: -86.715678 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -20.682 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -93.003752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.003752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.003752 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -28.072 Base-Backbone interact. energy: 0.039 local terms energy: -62.343871 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -6.727 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -331.980601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.980601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.980601 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.001 local terms energy: -98.289998 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -326.910549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.910549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.910549 (E_RNA) where: Base-Base interactions energy: -233.322 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.079 local terms energy: -93.509542 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -20.157 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -321.942719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.942719 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -97.486 Base-Backbone interact. energy: -0.587 local terms energy: -98.500833 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -298.393249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.393249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.393249 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -83.042 Base-Backbone interact. energy: -0.201 local terms energy: -84.971098 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -23.030 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -312.016823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.016823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.016823 (E_RNA) where: Base-Base interactions energy: -221.773 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.013 local terms energy: -90.231476 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -308.721868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.721868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.721868 (E_RNA) where: Base-Base interactions energy: -208.576 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.036 local terms energy: -100.109890 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -25.407 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -275.720618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.720618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.720618 (E_RNA) where: Base-Base interactions energy: -186.532 where: short stacking energy: -81.187 Base-Backbone interact. energy: 0.974 local terms energy: -90.162516 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -275.278943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.278943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.278943 (E_RNA) where: Base-Base interactions energy: -189.703 where: short stacking energy: -79.051 Base-Backbone interact. energy: -0.336 local terms energy: -85.239188 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -273.213429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.213429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.213429 (E_RNA) where: Base-Base interactions energy: -187.644 where: short stacking energy: -83.215 Base-Backbone interact. energy: -0.016 local terms energy: -85.553406 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -21.316 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: 249 Temperature: 1.350000 Total energy: -88.249071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.249071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.249071 (E_RNA) where: Base-Base interactions energy: -29.736 where: short stacking energy: -26.395 Base-Backbone interact. energy: -0.272 local terms energy: -58.241510 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -3.245 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -338.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.173658 (E_RNA) where: Base-Base interactions energy: -239.006 where: short stacking energy: -96.448 Base-Backbone interact. energy: -0.056 local terms energy: -99.111912 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -26.980 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -328.837076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.837076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.837076 (E_RNA) where: Base-Base interactions energy: -227.760 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.002 local terms energy: -101.075334 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -308.248269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.248269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.248269 (E_RNA) where: Base-Base interactions energy: -211.823 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.585 local terms energy: -95.839899 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -28.158 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -319.297093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.297093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.297093 (E_RNA) where: Base-Base interactions energy: -216.815 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.294 local terms energy: -102.187897 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -304.089991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.089991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.089991 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -90.219 Base-Backbone interact. energy: 1.297 local terms energy: -80.771290 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -22.429 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -291.710139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.710139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.710139 (E_RNA) where: Base-Base interactions energy: -209.310 where: short stacking energy: -81.203 Base-Backbone interact. energy: 1.053 local terms energy: -83.452451 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -285.451273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.451273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.451273 (E_RNA) where: Base-Base interactions energy: -190.600 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.187 local terms energy: -94.664100 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -295.561016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.561016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.561016 (E_RNA) where: Base-Base interactions energy: -209.671 where: short stacking energy: -89.882 Base-Backbone interact. energy: -0.097 local terms energy: -85.793015 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -266.128178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.128178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.128178 (E_RNA) where: Base-Base interactions energy: -180.827 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.507 local terms energy: -84.794300 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -85.307625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.307625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.307625 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.194 local terms energy: -46.625594 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -331.441852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.441852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.441852 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.283 local terms energy: -99.645170 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -28.704 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: 251 Temperature: 0.950000 Total energy: -322.727967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.727967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.727967 (E_RNA) where: Base-Base interactions energy: -232.778 where: short stacking energy: -97.490 Base-Backbone interact. energy: 2.024 local terms energy: -91.974371 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -27.563 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: 251 Temperature: 1.000000 Total energy: -319.420870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.420870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.420870 (E_RNA) where: Base-Base interactions energy: -223.253 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.019 local terms energy: -96.148667 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -315.748158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.748158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.748158 (E_RNA) where: Base-Base interactions energy: -223.723 where: short stacking energy: -99.645 Base-Backbone interact. energy: -0.014 local terms energy: -92.011716 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -303.255803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.255803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255803 (E_RNA) where: Base-Base interactions energy: -213.508 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.004 local terms energy: -89.743783 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -12.454 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -299.670408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.670408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.670408 (E_RNA) where: Base-Base interactions energy: -215.126 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.445 local terms energy: -84.099561 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -290.392577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.392577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.392577 (E_RNA) where: Base-Base interactions energy: -209.915 where: short stacking energy: -82.805 Base-Backbone interact. energy: 0.538 local terms energy: -81.015283 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -23.056 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -278.405489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.405489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.405489 (E_RNA) where: Base-Base interactions energy: -184.357 where: short stacking energy: -77.476 Base-Backbone interact. energy: -0.398 local terms energy: -93.651190 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -259.081231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.081231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.081231 (E_RNA) where: Base-Base interactions energy: -180.448 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.602 local terms energy: -78.031348 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -99.121113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.121113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.121113 (E_RNA) where: Base-Base interactions energy: -42.215 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.016 local terms energy: -56.890724 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -7.456 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -323.165012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.165012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.165012 (E_RNA) where: Base-Base interactions energy: -225.620 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.028 local terms energy: -97.517176 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -327.940097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.940097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.940097 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.273 local terms energy: -97.857384 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -317.215078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.215078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.215078 (E_RNA) where: Base-Base interactions energy: -222.563 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.665 local terms energy: -93.986960 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -25.187 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -312.128933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.128933 (E_RNA) where: Base-Base interactions energy: -206.372 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.138 local terms energy: -105.618533 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -26.805 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -307.833319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.833319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.833319 (E_RNA) where: Base-Base interactions energy: -224.463 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.076 local terms energy: -83.294646 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -9.815 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -282.639336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.639336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.639336 (E_RNA) where: Base-Base interactions energy: -196.156 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.154 local terms energy: -86.329284 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -21.375 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -295.084454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.084454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.084454 (E_RNA) where: Base-Base interactions energy: -209.012 where: short stacking energy: -90.408 Base-Backbone interact. energy: -0.175 local terms energy: -85.898081 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -298.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.355860 (E_RNA) where: Base-Base interactions energy: -211.080 where: short stacking energy: -87.186 Base-Backbone interact. energy: -0.041 local terms energy: -87.235608 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -276.274001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.274001 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.051 local terms energy: -87.139585 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -94.100641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.100641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.100641 (E_RNA) where: Base-Base interactions energy: -28.811 where: short stacking energy: -25.871 Base-Backbone interact. energy: 0.123 local terms energy: -65.412484 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -313.817889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.817889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.817889 (E_RNA) where: Base-Base interactions energy: -214.134 where: short stacking energy: -82.154 Base-Backbone interact. energy: -0.495 local terms energy: -99.189215 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -321.845815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.845815 (E_RNA) where: Base-Base interactions energy: -219.566 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.001 local terms energy: -102.279312 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -325.199320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.199320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.199320 (E_RNA) where: Base-Base interactions energy: -229.500 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.362 local terms energy: -95.337859 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -319.739149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.739149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.739149 (E_RNA) where: Base-Base interactions energy: -213.772 where: short stacking energy: -97.135 Base-Backbone interact. energy: -0.406 local terms energy: -105.561470 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -31.919 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: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -308.379739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.379739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.379739 (E_RNA) where: Base-Base interactions energy: -214.191 where: short stacking energy: -92.500 Base-Backbone interact. energy: 0.558 local terms energy: -94.746808 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -267.972715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.972715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.972715 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -65.384 Base-Backbone interact. energy: -0.302 local terms energy: -78.308478 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -17.845 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -287.106860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.106860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.106860 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.011 local terms energy: -86.333056 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -289.491448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.491448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.491448 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.576 local terms energy: -81.211600 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -283.520254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.520254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.520254 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -75.677 Base-Backbone interact. energy: -0.037 local terms energy: -85.380995 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -25.486 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: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -99.475249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.475249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475249 (E_RNA) where: Base-Base interactions energy: -33.882 where: short stacking energy: -33.882 Base-Backbone interact. energy: 0.133 local terms energy: -65.726085 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -4.936 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -328.104048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.104048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.104048 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.132 local terms energy: -94.295365 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -24.507 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -317.594861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.594861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.594861 (E_RNA) where: Base-Base interactions energy: -216.830 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.455 local terms energy: -100.310603 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -322.651463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.651463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.651463 (E_RNA) where: Base-Base interactions energy: -219.155 where: short stacking energy: -91.677 Base-Backbone interact. energy: -1.063 local terms energy: -102.433953 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -319.688629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.688629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.688629 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -95.468 Base-Backbone interact. energy: -0.001 local terms energy: -92.239655 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -27.990 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -294.236128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.236128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236128 (E_RNA) where: Base-Base interactions energy: -204.842 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.088 local terms energy: -89.306145 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -294.465899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.465899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.465899 (E_RNA) where: Base-Base interactions energy: -206.427 where: short stacking energy: -79.098 Base-Backbone interact. energy: -0.270 local terms energy: -87.769679 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -279.219253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.219253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.219253 (E_RNA) where: Base-Base interactions energy: -200.298 where: short stacking energy: -86.149 Base-Backbone interact. energy: -0.153 local terms energy: -78.767435 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -280.313126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.313126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.313126 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.659 local terms energy: -80.873389 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -261.998016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.998016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.998016 (E_RNA) where: Base-Base interactions energy: -185.204 where: short stacking energy: -70.739 Base-Backbone interact. energy: 0.101 local terms energy: -76.894370 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -87.361420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.361420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.361420 (E_RNA) where: Base-Base interactions energy: -33.692 where: short stacking energy: -29.990 Base-Backbone interact. energy: 0.544 local terms energy: -54.212578 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -330.614377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.614377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.614377 (E_RNA) where: Base-Base interactions energy: -223.153 where: short stacking energy: -98.130 Base-Backbone interact. energy: 1.660 local terms energy: -109.120950 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -28.047 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -316.629791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.629791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.629791 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -88.695 Base-Backbone interact. energy: 0.283 local terms energy: -91.498529 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -22.090 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -328.476105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.476105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.476105 (E_RNA) where: Base-Base interactions energy: -226.563 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.001 local terms energy: -101.913047 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -28.452 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -322.150204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.150204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.150204 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -89.947 Base-Backbone interact. energy: -0.118 local terms energy: -96.147360 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -315.953676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.953676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.953676 (E_RNA) where: Base-Base interactions energy: -222.224 where: short stacking energy: -93.607 Base-Backbone interact. energy: 0.529 local terms energy: -94.259061 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -302.622729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.622729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.622729 (E_RNA) where: Base-Base interactions energy: -222.009 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.001 local terms energy: -80.612646 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -9.720 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -22.872 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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -280.527259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.527259 (E_RNA) where: Base-Base interactions energy: -206.714 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.158 local terms energy: -73.655544 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -289.359514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.359514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.359514 (E_RNA) where: Base-Base interactions energy: -203.315 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.143 local terms energy: -85.902261 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.037 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -264.487537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.487537 (E_RNA) where: Base-Base interactions energy: -185.775 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.072 local terms energy: -78.641200 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -16.123 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: 255 Temperature: 1.350000 Total energy: -99.450445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.450445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.450445 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -39.521 Base-Backbone interact. energy: -0.068 local terms energy: -57.880173 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -7.971 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -331.428346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.428346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.428346 (E_RNA) where: Base-Base interactions energy: -226.725 where: short stacking energy: -93.503 Base-Backbone interact. energy: -0.307 local terms energy: -104.396774 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -332.289901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.289901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.289901 (E_RNA) where: Base-Base interactions energy: -229.561 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.010 local terms energy: -102.718309 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -25.331 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -325.003366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.003366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.003366 (E_RNA) where: Base-Base interactions energy: -231.871 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.090 local terms energy: -93.042477 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -312.906601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.906601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.906601 (E_RNA) where: Base-Base interactions energy: -220.127 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.163 local terms energy: -92.616883 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.460 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -302.837328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.837328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.837328 (E_RNA) where: Base-Base interactions energy: -209.237 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.044 local terms energy: -93.556651 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -25.409 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -305.003951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.003951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.003951 (E_RNA) where: Base-Base interactions energy: -204.798 where: short stacking energy: -79.107 Base-Backbone interact. energy: -1.143 local terms energy: -99.063359 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -289.951533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.951533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.951533 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -74.788 Base-Backbone interact. energy: -0.127 local terms energy: -90.425090 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -15.285 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -280.274336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.274336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.274336 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.357 local terms energy: -86.696427 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -23.464 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: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -267.096909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.096909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.096909 (E_RNA) where: Base-Base interactions energy: -175.415 where: short stacking energy: -75.416 Base-Backbone interact. energy: -0.102 local terms energy: -91.579639 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.087400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.087400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.087400 (E_RNA) where: Base-Base interactions energy: -32.585 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.542 local terms energy: -70.960620 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -323.136031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.136031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.136031 (E_RNA) where: Base-Base interactions energy: -222.684 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.325 local terms energy: -100.126944 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -324.141250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.141250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.141250 (E_RNA) where: Base-Base interactions energy: -220.840 where: short stacking energy: -95.630 Base-Backbone interact. energy: -0.040 local terms energy: -103.261745 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -316.969061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.969061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.969061 (E_RNA) where: Base-Base interactions energy: -220.831 where: short stacking energy: -91.148 Base-Backbone interact. energy: -0.222 local terms energy: -95.915464 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -316.476788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.476788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.476788 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -99.121 Base-Backbone interact. energy: -0.062 local terms energy: -91.660822 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -26.347 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -307.695767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.695767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.695767 (E_RNA) where: Base-Base interactions energy: -214.840 where: short stacking energy: -88.666 Base-Backbone interact. energy: -0.617 local terms energy: -92.238246 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -293.953565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.953565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.953565 (E_RNA) where: Base-Base interactions energy: -202.365 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.023 local terms energy: -91.565848 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -271.848337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.848337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848337 (E_RNA) where: Base-Base interactions energy: -185.033 where: short stacking energy: -72.576 Base-Backbone interact. energy: -0.047 local terms energy: -86.768169 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -23.017 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -282.581063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.581063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.581063 (E_RNA) where: Base-Base interactions energy: -195.566 where: short stacking energy: -76.210 Base-Backbone interact. energy: -0.292 local terms energy: -86.723373 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -23.249 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -261.022138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.022138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.022138 (E_RNA) where: Base-Base interactions energy: -181.003 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.755 local terms energy: -79.264262 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -94.948831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.948831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.948831 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -26.853 Base-Backbone interact. energy: -0.162 local terms energy: -53.916456 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -1.342 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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -327.013908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.013908 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.122 local terms energy: -100.484435 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -26.429 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -323.784383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.784383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.784383 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.333 local terms energy: -96.966857 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -24.914 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -322.797231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.797231 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -90.663 Base-Backbone interact. energy: -1.282 local terms energy: -98.767211 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -310.916549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.916549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.916549 (E_RNA) where: Base-Base interactions energy: -221.986 where: short stacking energy: -96.696 Base-Backbone interact. energy: 0.568 local terms energy: -89.498323 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -9.237 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -312.035089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.035089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.035089 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.104 local terms energy: -89.849541 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -300.305675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.305675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.305675 (E_RNA) where: Base-Base interactions energy: -201.921 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.013 local terms energy: -98.372036 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -25.128 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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -298.620519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.620519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.620519 (E_RNA) where: Base-Base interactions energy: -205.323 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.110 local terms energy: -93.187575 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -24.853 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -273.839827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.839827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.839827 (E_RNA) where: Base-Base interactions energy: -184.635 where: short stacking energy: -84.892 Base-Backbone interact. energy: -0.113 local terms energy: -89.092500 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -23.849 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -262.091879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.091879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.091879 (E_RNA) where: Base-Base interactions energy: -181.937 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.187 local terms energy: -79.968037 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -22.194 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -88.159655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.159655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.159655 (E_RNA) where: Base-Base interactions energy: -31.375 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.183 local terms energy: -56.601546 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -326.389656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.389656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.389656 (E_RNA) where: Base-Base interactions energy: -227.167 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.015 local terms energy: -99.208220 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.355 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -330.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.466257 (E_RNA) where: Base-Base interactions energy: -228.335 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.001 local terms energy: -102.130487 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -29.974 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: 259 Temperature: 1.000000 Total energy: -317.511838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.511838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.511838 (E_RNA) where: Base-Base interactions energy: -218.526 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.098 local terms energy: -98.887714 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -315.413826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.413826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.413826 (E_RNA) where: Base-Base interactions energy: -223.348 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.101 local terms energy: -91.965081 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -306.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.470098 (E_RNA) where: Base-Base interactions energy: -209.247 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.007 local terms energy: -97.216153 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -303.960518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.960518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.960518 (E_RNA) where: Base-Base interactions energy: -208.467 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.213 local terms energy: -95.280156 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -288.048401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.048401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.048401 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.926 local terms energy: -90.822328 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -22.832 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -267.214004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.214004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.214004 (E_RNA) where: Base-Base interactions energy: -181.788 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.377 local terms energy: -85.049202 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -281.686839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.686839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.686839 (E_RNA) where: Base-Base interactions energy: -190.630 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.304 local terms energy: -90.752942 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -22.133 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: 259 Temperature: 1.350000 Total energy: -92.056701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.056701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.056701 (E_RNA) where: Base-Base interactions energy: -35.476 where: short stacking energy: -29.789 Base-Backbone interact. energy: 0.643 local terms energy: -57.223571 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: 1.216 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -330.586503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.586503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.586503 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.191 local terms energy: -98.836613 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -314.540792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.540792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.540792 (E_RNA) where: Base-Base interactions energy: -223.667 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.372 local terms energy: -90.501564 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -325.593484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.593484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.593484 (E_RNA) where: Base-Base interactions energy: -227.097 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.956 local terms energy: -97.539935 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -307.435602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.435602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.435602 (E_RNA) where: Base-Base interactions energy: -217.585 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.033 local terms energy: -89.817760 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -317.706344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706344 (E_RNA) where: Base-Base interactions energy: -214.708 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.925 local terms energy: -102.072991 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -308.809890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.809890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.809890 (E_RNA) where: Base-Base interactions energy: -220.066 where: short stacking energy: -93.104 Base-Backbone interact. energy: 0.771 local terms energy: -89.515227 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -284.261100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.261100 (E_RNA) where: Base-Base interactions energy: -187.426 where: short stacking energy: -77.358 Base-Backbone interact. energy: -1.027 local terms energy: -95.808316 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -273.810439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.810439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.810439 (E_RNA) where: Base-Base interactions energy: -197.631 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.016 local terms energy: -76.164200 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -226.417493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.417493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.417493 (E_RNA) where: Base-Base interactions energy: -149.640 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.394 local terms energy: -76.384236 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -9.989 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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -90.352838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.352838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.352838 (E_RNA) where: Base-Base interactions energy: -41.515 where: short stacking energy: -25.206 Base-Backbone interact. energy: 1.573 local terms energy: -50.410869 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -329.390621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.390621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.390621 (E_RNA) where: Base-Base interactions energy: -225.099 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.274 local terms energy: -104.018013 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -324.896970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.896970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.896970 (E_RNA) where: Base-Base interactions energy: -219.707 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.157 local terms energy: -105.033195 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -302.835851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.835851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.835851 (E_RNA) where: Base-Base interactions energy: -214.317 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.313 local terms energy: -88.205398 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -18.578 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -311.960431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.960431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.960431 (E_RNA) where: Base-Base interactions energy: -225.583 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.167 local terms energy: -86.210058 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -309.973889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.973889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.973889 (E_RNA) where: Base-Base interactions energy: -216.102 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.005 local terms energy: -93.867103 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -310.723991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.723991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.723991 (E_RNA) where: Base-Base interactions energy: -219.105 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.004 local terms energy: -91.614808 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -26.530 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -270.736636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.736636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.736636 (E_RNA) where: Base-Base interactions energy: -180.580 where: short stacking energy: -70.986 Base-Backbone interact. energy: -0.421 local terms energy: -89.735853 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -256.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.703538 (E_RNA) where: Base-Base interactions energy: -178.884 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.278 local terms energy: -77.540854 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -287.830369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.830369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.830369 (E_RNA) where: Base-Base interactions energy: -213.241 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.091 local terms energy: -74.498005 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -91.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.131588 (E_RNA) where: Base-Base interactions energy: -32.871 where: short stacking energy: -32.871 Base-Backbone interact. energy: -0.072 local terms energy: -58.188911 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -3.434 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -329.918304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.918304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.918304 (E_RNA) where: Base-Base interactions energy: -227.541 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.707 local terms energy: -101.669750 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -328.363211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.363211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.363211 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.293 local terms energy: -100.767463 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -320.931952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.931952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.931952 (E_RNA) where: Base-Base interactions energy: -220.226 where: short stacking energy: -97.630 Base-Backbone interact. energy: -0.043 local terms energy: -100.663322 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -315.477710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.477710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.477710 (E_RNA) where: Base-Base interactions energy: -218.734 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.151 local terms energy: -96.592380 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -305.058992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.058992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.058992 (E_RNA) where: Base-Base interactions energy: -213.083 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.043 local terms energy: -91.932896 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -305.345075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.345075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.345075 (E_RNA) where: Base-Base interactions energy: -214.745 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.094 local terms energy: -90.506037 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -280.296309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.296309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.296309 (E_RNA) where: Base-Base interactions energy: -203.515 where: short stacking energy: -79.915 Base-Backbone interact. energy: 1.000 local terms energy: -77.781867 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -18.430 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: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -233.849067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.849067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.849067 (E_RNA) where: Base-Base interactions energy: -164.032 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.343 local terms energy: -69.474135 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -289.070307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.070307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.070307 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -85.856 Base-Backbone interact. energy: 0.060 local terms energy: -76.260665 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -88.140807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.140807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.140807 (E_RNA) where: Base-Base interactions energy: -23.488 where: short stacking energy: -21.942 Base-Backbone interact. energy: -0.224 local terms energy: -64.429107 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -332.005161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.005161 (E_RNA) where: Base-Base interactions energy: -224.451 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.058 local terms energy: -107.495885 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -325.131536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.131536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.131536 (E_RNA) where: Base-Base interactions energy: -225.473 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.200 local terms energy: -99.459071 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -29.262 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -325.044362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.044362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.044362 (E_RNA) where: Base-Base interactions energy: -226.136 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.032 local terms energy: -98.876444 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -315.144897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.144897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.144897 (E_RNA) where: Base-Base interactions energy: -217.150 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.058 local terms energy: -97.936340 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -299.223244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.223244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.223244 (E_RNA) where: Base-Base interactions energy: -204.056 where: short stacking energy: -84.205 Base-Backbone interact. energy: 0.568 local terms energy: -95.735497 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -309.507302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.507302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.507302 (E_RNA) where: Base-Base interactions energy: -211.303 where: short stacking energy: -88.069 Base-Backbone interact. energy: 0.612 local terms energy: -98.816482 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -300.319238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.319238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.319238 (E_RNA) where: Base-Base interactions energy: -212.984 where: short stacking energy: -78.244 Base-Backbone interact. energy: -0.228 local terms energy: -87.108017 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -290.812557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.812557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812557 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.001 local terms energy: -85.673924 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -239.059450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.059450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.059450 (E_RNA) where: Base-Base interactions energy: -157.439 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.101 local terms energy: -81.519136 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -17.539 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -91.425668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.425668 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.079 local terms energy: -57.451198 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -336.058986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.058986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.058986 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -100.296 Base-Backbone interact. energy: 1.764 local terms energy: -104.281348 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -326.901254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.901254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.901254 (E_RNA) where: Base-Base interactions energy: -230.977 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.014 local terms energy: -95.910006 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -316.784561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.784561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.784561 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.095 local terms energy: -93.240742 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -318.043534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.043534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043534 (E_RNA) where: Base-Base interactions energy: -218.403 where: short stacking energy: -93.079 Base-Backbone interact. energy: -0.789 local terms energy: -98.851136 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -314.948099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.948099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.948099 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.291 local terms energy: -93.699795 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -27.671 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -299.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.552998 (E_RNA) where: Base-Base interactions energy: -204.736 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.053 local terms energy: -94.764478 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -22.678 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -288.618223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.618223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.618223 (E_RNA) where: Base-Base interactions energy: -214.751 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.185 local terms energy: -73.682045 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -293.464085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.464085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.464085 (E_RNA) where: Base-Base interactions energy: -218.072 where: short stacking energy: -90.464 Base-Backbone interact. energy: 0.013 local terms energy: -75.405060 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -234.923646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.923646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923646 (E_RNA) where: Base-Base interactions energy: -158.626 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.244 local terms energy: -76.054453 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -14.123 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: 264 Temperature: 1.350000 Total energy: -95.045525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.045525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.045525 (E_RNA) where: Base-Base interactions energy: -43.511 where: short stacking energy: -26.542 Base-Backbone interact. energy: -0.426 local terms energy: -51.108366 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -333.363603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363603 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.005 local terms energy: -104.023401 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -27.388 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -326.212521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.212521 (E_RNA) where: Base-Base interactions energy: -227.055 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.009 local terms energy: -99.148107 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -27.159 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -315.806919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.806919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.806919 (E_RNA) where: Base-Base interactions energy: -217.280 where: short stacking energy: -93.654 Base-Backbone interact. energy: -0.063 local terms energy: -98.464055 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -314.265491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.265491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265491 (E_RNA) where: Base-Base interactions energy: -222.167 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.151 local terms energy: -91.948220 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -25.933 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: 265 Temperature: 1.100000 Total energy: -304.334829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.334829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.334829 (E_RNA) where: Base-Base interactions energy: -208.285 where: short stacking energy: -81.030 Base-Backbone interact. energy: -1.594 local terms energy: -94.455609 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -24.647 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: 265 Temperature: 1.150000 Total energy: -273.441735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.441735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.441735 (E_RNA) where: Base-Base interactions energy: -187.075 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.246 local terms energy: -86.121129 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -279.789112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.789112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.789112 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.457 local terms energy: -87.020842 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -20.810 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -249.817526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.817526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.817526 (E_RNA) where: Base-Base interactions energy: -178.115 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.697 local terms energy: -71.005523 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -13.080 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -287.918144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.918144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.918144 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -79.994 Base-Backbone interact. energy: -0.000 local terms energy: -87.531923 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -28.572 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -97.129737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.129737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129737 (E_RNA) where: Base-Base interactions energy: -31.951 where: short stacking energy: -17.975 Base-Backbone interact. energy: -0.134 local terms energy: -65.044056 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -333.642005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.642005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.642005 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.007 local terms energy: -100.807409 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -329.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.034715 (E_RNA) where: Base-Base interactions energy: -236.982 where: short stacking energy: -101.809 Base-Backbone interact. energy: -0.008 local terms energy: -92.044562 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -28.082 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -318.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.839306 (E_RNA) where: Base-Base interactions energy: -222.169 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.221 local terms energy: -96.449779 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -303.362290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.362290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.362290 (E_RNA) where: Base-Base interactions energy: -207.410 where: short stacking energy: -86.232 Base-Backbone interact. energy: -1.484 local terms energy: -94.467795 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -22.956 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: 266 Temperature: 1.100000 Total energy: -308.125266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.125266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.125266 (E_RNA) where: Base-Base interactions energy: -219.780 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.261 local terms energy: -88.083514 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -291.688112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.688112 (E_RNA) where: Base-Base interactions energy: -207.073 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.187 local terms energy: -84.428232 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -277.712268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.712268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.712268 (E_RNA) where: Base-Base interactions energy: -190.227 where: short stacking energy: -75.189 Base-Backbone interact. energy: -1.309 local terms energy: -86.175916 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -14.126 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -256.945297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.945297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.945297 (E_RNA) where: Base-Base interactions energy: -192.145 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.011 local terms energy: -64.789751 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -2.134 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -288.908879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.908879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.908879 (E_RNA) where: Base-Base interactions energy: -200.495 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.002 local terms energy: -88.411179 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -23.536 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: 266 Temperature: 1.350000 Total energy: -97.108838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.108838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108838 (E_RNA) where: Base-Base interactions energy: -26.770 where: short stacking energy: -26.770 Base-Backbone interact. energy: -0.982 local terms energy: -69.356932 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -16.291 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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -331.152344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.152344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.152344 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.001 local terms energy: -99.803806 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -25.813 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -328.464211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.464211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.464211 (E_RNA) where: Base-Base interactions energy: -231.050 where: short stacking energy: -98.629 Base-Backbone interact. energy: -1.177 local terms energy: -96.237027 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -26.768 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -324.612729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.612729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.612729 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.502 local terms energy: -93.675112 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -319.606753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.606753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.606753 (E_RNA) where: Base-Base interactions energy: -229.562 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.364 local terms energy: -89.681320 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -277.821924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821924 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.141 local terms energy: -79.135927 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -295.759703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.759703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.759703 (E_RNA) where: Base-Base interactions energy: -205.840 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.009 local terms energy: -89.910895 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -22.380 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -302.760230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.760230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.760230 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.698 local terms energy: -89.543842 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -24.673 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -284.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.311115 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -80.504 Base-Backbone interact. energy: 1.153 local terms energy: -85.292646 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -22.733 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -269.186942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.186942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.186942 (E_RNA) where: Base-Base interactions energy: -188.554 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.634 local terms energy: -79.999418 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -20.797 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -88.383767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.383767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.383767 (E_RNA) where: Base-Base interactions energy: -28.231 where: short stacking energy: -28.931 Base-Backbone interact. energy: 0.408 local terms energy: -60.560785 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: 1.406 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -339.945509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.945509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.945509 (E_RNA) where: Base-Base interactions energy: -234.784 where: short stacking energy: -105.805 Base-Backbone interact. energy: -0.001 local terms energy: -105.161239 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -323.721128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.721128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721128 (E_RNA) where: Base-Base interactions energy: -224.650 where: short stacking energy: -102.298 Base-Backbone interact. energy: -0.327 local terms energy: -98.744211 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -321.601193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.601193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.601193 (E_RNA) where: Base-Base interactions energy: -232.641 where: short stacking energy: -102.679 Base-Backbone interact. energy: -0.144 local terms energy: -88.816230 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -26.158 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -313.151764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.151764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.151764 (E_RNA) where: Base-Base interactions energy: -219.483 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.418 local terms energy: -93.250110 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -21.616 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -309.335944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.335944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.335944 (E_RNA) where: Base-Base interactions energy: -208.082 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.127 local terms energy: -101.126879 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -301.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.787886 (E_RNA) where: Base-Base interactions energy: -209.425 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.100 local terms energy: -92.262424 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -287.469151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.469151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.469151 (E_RNA) where: Base-Base interactions energy: -210.328 where: short stacking energy: -92.197 Base-Backbone interact. energy: 0.933 local terms energy: -78.073956 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -28.853 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: 268 Temperature: 1.250000 Total energy: -282.822252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.822252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.822252 (E_RNA) where: Base-Base interactions energy: -205.663 where: short stacking energy: -83.842 Base-Backbone interact. energy: -0.201 local terms energy: -76.959031 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -275.387476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.387476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.387476 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.152 local terms energy: -92.692342 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -19.724 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -114.076770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.076770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.076770 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -55.208 Base-Backbone interact. energy: -0.042 local terms energy: -58.826468 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -14.180 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -335.278814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.278814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.278814 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.011 local terms energy: -103.157467 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -326.498501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498501 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -96.860 Base-Backbone interact. energy: -0.825 local terms energy: -94.544220 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -29.717 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -324.336722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.336722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.336722 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.006 local terms energy: -95.785300 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -26.647 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -315.488213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.488213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.488213 (E_RNA) where: Base-Base interactions energy: -220.378 where: short stacking energy: -90.580 Base-Backbone interact. energy: -0.102 local terms energy: -95.008181 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -303.479027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.479027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.479027 (E_RNA) where: Base-Base interactions energy: -219.827 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.079 local terms energy: -83.573243 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -22.104 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -310.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.579508 (E_RNA) where: Base-Base interactions energy: -209.986 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.021 local terms energy: -100.572177 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -302.104379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.104379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104379 (E_RNA) where: Base-Base interactions energy: -215.533 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.103 local terms energy: -86.468414 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -269.852239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.852239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.852239 (E_RNA) where: Base-Base interactions energy: -185.838 where: short stacking energy: -75.561 Base-Backbone interact. energy: 0.267 local terms energy: -84.281836 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -20.016 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -277.836714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.836714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.836714 (E_RNA) where: Base-Base interactions energy: -189.128 where: short stacking energy: -87.789 Base-Backbone interact. energy: -1.029 local terms energy: -87.679666 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -108.699088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.699088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.699088 (E_RNA) where: Base-Base interactions energy: -54.126 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.285 local terms energy: -54.288247 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -2.424 tors. eta vs tors. theta energy: -3.911 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: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -328.785444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.785444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.785444 (E_RNA) where: Base-Base interactions energy: -231.619 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.046 local terms energy: -97.120325 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -326.492948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.492948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.492948 (E_RNA) where: Base-Base interactions energy: -224.915 where: short stacking energy: -96.617 Base-Backbone interact. energy: -0.308 local terms energy: -101.270235 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -27.761 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -315.350448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.350448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.350448 (E_RNA) where: Base-Base interactions energy: -228.291 where: short stacking energy: -83.436 Base-Backbone interact. energy: 0.881 local terms energy: -87.940826 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -22.117 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -317.176299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176299 (E_RNA) where: Base-Base interactions energy: -215.800 where: short stacking energy: -90.606 Base-Backbone interact. energy: -0.357 local terms energy: -101.020002 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -27.953 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -303.396677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.396677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.396677 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.582 local terms energy: -92.361972 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -24.492 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -297.449328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.449328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449328 (E_RNA) where: Base-Base interactions energy: -210.796 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.056 local terms energy: -86.598046 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -290.570747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.570747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.570747 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.215 local terms energy: -89.150424 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -21.006 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: 270 Temperature: 1.250000 Total energy: -293.076660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.076660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.076660 (E_RNA) where: Base-Base interactions energy: -197.796 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.224 local terms energy: -95.056605 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -24.225 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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -286.486605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.486605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.486605 (E_RNA) where: Base-Base interactions energy: -202.207 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.467 local terms energy: -83.813108 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -93.852232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.852232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.852232 (E_RNA) where: Base-Base interactions energy: -38.492 where: short stacking energy: -22.211 Base-Backbone interact. energy: 0.947 local terms energy: -56.308080 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: 1.633 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -332.106658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.106658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.106658 (E_RNA) where: Base-Base interactions energy: -223.850 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.008 local terms energy: -108.248639 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -328.155827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.155827 (E_RNA) where: Base-Base interactions energy: -221.728 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.044 local terms energy: -106.383765 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -30.561 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: 271 Temperature: 1.000000 Total energy: -315.313153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.313153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.313153 (E_RNA) where: Base-Base interactions energy: -227.463 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.057 local terms energy: -87.793318 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -316.642680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.642680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.642680 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.000 local terms energy: -96.133094 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -307.765733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.765733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.765733 (E_RNA) where: Base-Base interactions energy: -220.366 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.004 local terms energy: -87.394947 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -11.381 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -301.483105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.483105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.483105 (E_RNA) where: Base-Base interactions energy: -210.860 where: short stacking energy: -85.945 Base-Backbone interact. energy: -1.300 local terms energy: -89.322751 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -9.105 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -26.624 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -297.901629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.901629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.901629 (E_RNA) where: Base-Base interactions energy: -203.284 where: short stacking energy: -94.419 Base-Backbone interact. energy: -0.032 local terms energy: -94.585691 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -299.393213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.393213 (E_RNA) where: Base-Base interactions energy: -207.983 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.087 local terms energy: -91.323299 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -266.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.871759 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -78.217 Base-Backbone interact. energy: -0.598 local terms energy: -77.325975 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -89.074945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.074945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.074945 (E_RNA) where: Base-Base interactions energy: -24.640 where: short stacking energy: -21.889 Base-Backbone interact. energy: -1.817 local terms energy: -62.617530 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -329.066930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.066930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.066930 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -95.187 Base-Backbone interact. energy: 0.174 local terms energy: -102.736734 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -27.270 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: 272 Temperature: 0.950000 Total energy: -328.426142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.426142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.426142 (E_RNA) where: Base-Base interactions energy: -230.987 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.007 local terms energy: -97.431461 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -13.629 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -322.377302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.377302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.377302 (E_RNA) where: Base-Base interactions energy: -226.002 where: short stacking energy: -93.505 Base-Backbone interact. energy: 0.036 local terms energy: -96.411668 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -27.413 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -319.965998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965998 (E_RNA) where: Base-Base interactions energy: -224.521 where: short stacking energy: -94.327 Base-Backbone interact. energy: 0.078 local terms energy: -95.522858 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -306.824736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.824736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.824736 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.105 local terms energy: -82.487236 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -316.960209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.960209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.960209 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.299 local terms energy: -98.040837 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -13.577 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -292.926819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.926819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.926819 (E_RNA) where: Base-Base interactions energy: -200.370 where: short stacking energy: -81.339 Base-Backbone interact. energy: -0.010 local terms energy: -92.546600 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -26.154 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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -301.167044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.167044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167044 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.372 local terms energy: -94.731301 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -278.653814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.653814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.653814 (E_RNA) where: Base-Base interactions energy: -202.912 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.412 local terms energy: -75.329402 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -104.120940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.120940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120940 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.141 local terms energy: -59.182633 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -332.455050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.455050 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.155 local terms energy: -100.100007 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -321.635211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.635211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.635211 (E_RNA) where: Base-Base interactions energy: -225.347 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.048 local terms energy: -96.240054 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -8.628 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -324.101346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.101346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.101346 (E_RNA) where: Base-Base interactions energy: -224.384 where: short stacking energy: -95.466 Base-Backbone interact. energy: -1.084 local terms energy: -98.633995 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -27.501 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -316.240116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.240116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.240116 (E_RNA) where: Base-Base interactions energy: -222.297 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.151 local terms energy: -93.791435 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -314.707283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.707283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.707283 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -82.754 Base-Backbone interact. energy: -0.060 local terms energy: -95.872212 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -25.149 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -307.631975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.631975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631975 (E_RNA) where: Base-Base interactions energy: -210.690 where: short stacking energy: -77.309 Base-Backbone interact. energy: -1.248 local terms energy: -95.694144 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -23.929 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -306.636625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.636625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.636625 (E_RNA) where: Base-Base interactions energy: -222.853 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.039 local terms energy: -83.744744 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -25.658 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -279.562151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.562151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.562151 (E_RNA) where: Base-Base interactions energy: -198.553 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.053 local terms energy: -80.955953 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -24.141 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -231.841670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.841670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.841670 (E_RNA) where: Base-Base interactions energy: -150.962 where: short stacking energy: -56.587 Base-Backbone interact. energy: -0.580 local terms energy: -80.299805 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -100.699238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.699238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.699238 (E_RNA) where: Base-Base interactions energy: -30.822 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.134 local terms energy: -69.743446 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -334.163548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.163548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.163548 (E_RNA) where: Base-Base interactions energy: -224.247 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.195 local terms energy: -109.721443 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -328.297353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.297353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.297353 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.259 local terms energy: -95.354266 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -330.966030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.966030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.966030 (E_RNA) where: Base-Base interactions energy: -228.912 where: short stacking energy: -83.416 Base-Backbone interact. energy: -0.220 local terms energy: -101.833984 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -26.617 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -315.740191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.740191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.740191 (E_RNA) where: Base-Base interactions energy: -222.428 where: short stacking energy: -89.692 Base-Backbone interact. energy: -0.875 local terms energy: -92.436872 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -307.716973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.716973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716973 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.854 local terms energy: -86.512533 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -294.461979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.461979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.461979 (E_RNA) where: Base-Base interactions energy: -220.511 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.054 local terms energy: -73.896873 where: bonds (distance) C4'-P energy: -9.276 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -298.888422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.888422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.888422 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.002 local terms energy: -94.754508 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -255.946223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.946223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.946223 (E_RNA) where: Base-Base interactions energy: -170.747 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.010 local terms energy: -85.188616 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -20.131 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -225.977087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.977087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.977087 (E_RNA) where: Base-Base interactions energy: -150.102 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.269 local terms energy: -75.606964 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -84.115308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.115308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.115308 (E_RNA) where: Base-Base interactions energy: -25.681 where: short stacking energy: -25.681 Base-Backbone interact. energy: 0.885 local terms energy: -59.319312 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -325.614315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.614315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.614315 (E_RNA) where: Base-Base interactions energy: -225.626 where: short stacking energy: -93.473 Base-Backbone interact. energy: -0.074 local terms energy: -99.914261 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -341.356657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.356657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.356657 (E_RNA) where: Base-Base interactions energy: -245.895 where: short stacking energy: -91.854 Base-Backbone interact. energy: -0.186 local terms energy: -95.275326 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -326.038042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.038042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.038042 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.167 local terms energy: -97.601460 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -302.129252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.129252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.129252 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -79.734 Base-Backbone interact. energy: 0.164 local terms energy: -85.873235 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -17.690 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -308.136754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.136754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.136754 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.012 local terms energy: -95.151010 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -287.459936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.459936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.459936 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.293 local terms energy: -87.071707 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -19.151 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -290.644170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.644170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.644170 (E_RNA) where: Base-Base interactions energy: -204.218 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.809 local terms energy: -85.616811 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -270.019224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.019224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.019224 (E_RNA) where: Base-Base interactions energy: -187.072 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.007 local terms energy: -82.940308 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -218.344982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.344982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.344982 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -60.006 Base-Backbone interact. energy: 0.922 local terms energy: -70.950768 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -92.839034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.839034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839034 (E_RNA) where: Base-Base interactions energy: -34.820 where: short stacking energy: -28.319 Base-Backbone interact. energy: 0.188 local terms energy: -58.207536 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -332.620591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.620591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.620591 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.393 local terms energy: -99.619528 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -22.902 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -326.326163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.326163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.326163 (E_RNA) where: Base-Base interactions energy: -227.412 where: short stacking energy: -100.459 Base-Backbone interact. energy: -0.006 local terms energy: -98.908360 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -27.119 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -317.827502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.827502 (E_RNA) where: Base-Base interactions energy: -220.659 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.402 local terms energy: -96.766400 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -25.737 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -304.522693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.522693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.522693 (E_RNA) where: Base-Base interactions energy: -216.474 where: short stacking energy: -89.568 Base-Backbone interact. energy: -0.068 local terms energy: -87.981047 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -311.455001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.455001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.455001 (E_RNA) where: Base-Base interactions energy: -211.796 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.296 local terms energy: -99.363246 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -26.567 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -293.386183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.386183 (E_RNA) where: Base-Base interactions energy: -198.148 where: short stacking energy: -83.650 Base-Backbone interact. energy: -0.626 local terms energy: -94.612099 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -26.371 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -276.944888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.944888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.944888 (E_RNA) where: Base-Base interactions energy: -195.539 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.379 local terms energy: -81.026686 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -279.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243347 (E_RNA) where: Base-Base interactions energy: -197.078 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.081 local terms energy: -82.085016 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -20.691 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -229.022797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.022797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.022797 (E_RNA) where: Base-Base interactions energy: -149.573 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.062 local terms energy: -79.387858 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -98.043756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.043756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.043756 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -32.645 Base-Backbone interact. energy: -1.428 local terms energy: -63.062420 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -1.939 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -336.094891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.094891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094891 (E_RNA) where: Base-Base interactions energy: -240.867 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.190 local terms energy: -95.038572 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -25.298 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -318.066551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.066551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.066551 (E_RNA) where: Base-Base interactions energy: -221.016 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.234 local terms energy: -96.816600 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -321.455308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.455308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.455308 (E_RNA) where: Base-Base interactions energy: -225.367 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.000 local terms energy: -96.087935 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -306.624220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.624220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.624220 (E_RNA) where: Base-Base interactions energy: -221.426 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.369 local terms energy: -84.829156 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -21.340 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -308.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.130632 (E_RNA) where: Base-Base interactions energy: -211.581 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.938 local terms energy: -95.612525 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -303.288273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.288273 (E_RNA) where: Base-Base interactions energy: -209.033 where: short stacking energy: -90.205 Base-Backbone interact. energy: -0.057 local terms energy: -94.198440 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -26.114 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: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -291.075186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.075186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.075186 (E_RNA) where: Base-Base interactions energy: -208.363 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.052 local terms energy: -82.661106 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -292.782874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.782874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.782874 (E_RNA) where: Base-Base interactions energy: -216.733 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.003 local terms energy: -76.047255 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -26.634 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -231.293556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.293556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.293556 (E_RNA) where: Base-Base interactions energy: -163.011 where: short stacking energy: -68.925 Base-Backbone interact. energy: 2.514 local terms energy: -70.796658 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -12.873 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: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -100.478244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.478244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.478244 (E_RNA) where: Base-Base interactions energy: -38.263 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.122 local terms energy: -62.093493 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -11.025 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: 278 Temperature: 0.900000 Total energy: -339.226256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.226256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.226256 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.191 local terms energy: -102.396249 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -322.711274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.711274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.711274 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -89.019 Base-Backbone interact. energy: -0.099 local terms energy: -96.546012 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -325.645054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.645054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.645054 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -85.944 Base-Backbone interact. energy: -1.897 local terms energy: -90.131681 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -309.503442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503442 (E_RNA) where: Base-Base interactions energy: -212.266 where: short stacking energy: -94.071 Base-Backbone interact. energy: -0.072 local terms energy: -97.165772 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -26.835 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -315.545911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.545911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.545911 (E_RNA) where: Base-Base interactions energy: -213.427 where: short stacking energy: -91.136 Base-Backbone interact. energy: -0.025 local terms energy: -102.093044 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -30.748 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -294.401947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.401947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.401947 (E_RNA) where: Base-Base interactions energy: -204.748 where: short stacking energy: -82.765 Base-Backbone interact. energy: -0.794 local terms energy: -88.859649 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -22.515 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -288.551036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.551036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.551036 (E_RNA) where: Base-Base interactions energy: -199.748 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.687 local terms energy: -88.116098 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -24.172 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -295.381932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.381932 (E_RNA) where: Base-Base interactions energy: -218.057 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.197 local terms energy: -77.127791 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -246.143124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.143124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.143124 (E_RNA) where: Base-Base interactions energy: -172.296 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.380 local terms energy: -73.467689 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -97.738851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.738851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.738851 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -30.079 Base-Backbone interact. energy: 0.106 local terms energy: -60.696155 where: bonds (distance) C4'-P energy: -7.633 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -339.780757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.780757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.780757 (E_RNA) where: Base-Base interactions energy: -239.636 where: short stacking energy: -94.414 Base-Backbone interact. energy: 0.303 local terms energy: -100.447707 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -26.914 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: 279 Temperature: 0.950000 Total energy: -313.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.466757 (E_RNA) where: Base-Base interactions energy: -217.596 where: short stacking energy: -97.415 Base-Backbone interact. energy: -0.334 local terms energy: -95.537255 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -321.968362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.968362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.968362 (E_RNA) where: Base-Base interactions energy: -225.139 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.267 local terms energy: -96.562549 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -15.192 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -325.587219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.587219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.587219 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.451 local terms energy: -103.739517 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -319.915187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.915187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915187 (E_RNA) where: Base-Base interactions energy: -223.147 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.785 local terms energy: -95.982769 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -22.900 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: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -299.288898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.288898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.288898 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -85.928 Base-Backbone interact. energy: 0.050 local terms energy: -96.732923 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -282.610038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.610038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.610038 (E_RNA) where: Base-Base interactions energy: -196.437 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.032 local terms energy: -86.141281 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -297.047306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.047306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.047306 (E_RNA) where: Base-Base interactions energy: -214.407 where: short stacking energy: -83.622 Base-Backbone interact. energy: -0.430 local terms energy: -82.211088 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -272.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.203017 (E_RNA) where: Base-Base interactions energy: -184.981 where: short stacking energy: -76.001 Base-Backbone interact. energy: -0.628 local terms energy: -86.593974 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -24.261 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: 279 Temperature: 1.350000 Total energy: -90.807981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.807981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.807981 (E_RNA) where: Base-Base interactions energy: -36.924 where: short stacking energy: -31.356 Base-Backbone interact. energy: 0.033 local terms energy: -53.916396 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -323.834109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.834109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.834109 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.329 local terms energy: -92.481862 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -334.395513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.395513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.395513 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -84.954 Base-Backbone interact. energy: -0.244 local terms energy: -95.864506 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -313.379761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.379761 (E_RNA) where: Base-Base interactions energy: -221.077 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.133 local terms energy: -92.169794 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -25.055 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -321.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.860670 (E_RNA) where: Base-Base interactions energy: -222.994 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.280 local terms energy: -98.586479 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -27.717 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: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -296.172090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.172090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.172090 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.186 local terms energy: -83.377432 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -298.141771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.141771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.141771 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -80.240 Base-Backbone interact. energy: -0.749 local terms energy: -89.277694 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -296.217720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.217720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.217720 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.054 local terms energy: -92.005494 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -276.727096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.727096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.727096 (E_RNA) where: Base-Base interactions energy: -203.507 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.024 local terms energy: -73.196352 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -23.147 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -277.907565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.907565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.907565 (E_RNA) where: Base-Base interactions energy: -199.465 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.013 local terms energy: -78.429667 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -92.471942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.471942 (E_RNA) where: Base-Base interactions energy: -30.490 where: short stacking energy: -28.167 Base-Backbone interact. energy: 0.247 local terms energy: -62.229092 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -2.809 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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -325.572941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.572941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.572941 (E_RNA) where: Base-Base interactions energy: -223.180 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.037 local terms energy: -102.356416 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -326.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.298984 (E_RNA) where: Base-Base interactions energy: -226.403 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.092 local terms energy: -99.804540 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -323.638145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.638145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.638145 (E_RNA) where: Base-Base interactions energy: -228.329 where: short stacking energy: -86.818 Base-Backbone interact. energy: -1.027 local terms energy: -94.282642 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -307.573001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.573001 (E_RNA) where: Base-Base interactions energy: -215.739 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.019 local terms energy: -91.814943 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -313.661313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.661313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.661313 (E_RNA) where: Base-Base interactions energy: -218.541 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.001 local terms energy: -95.119179 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -287.751514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.751514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.751514 (E_RNA) where: Base-Base interactions energy: -200.158 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.057 local terms energy: -87.536710 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -285.842018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.842018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.842018 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -85.339 Base-Backbone interact. energy: -0.247 local terms energy: -97.450014 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -27.927 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -290.797361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.797361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.797361 (E_RNA) where: Base-Base interactions energy: -197.175 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.033 local terms energy: -93.588876 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.242 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -272.694985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.694985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.694985 (E_RNA) where: Base-Base interactions energy: -193.645 where: short stacking energy: -76.976 Base-Backbone interact. energy: 0.400 local terms energy: -79.450590 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -94.058456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.058456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.058456 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.227 local terms energy: -52.697085 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -333.056989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.056989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.056989 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.044 local terms energy: -106.641851 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -322.624179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.624179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.624179 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -92.133 Base-Backbone interact. energy: 0.064 local terms energy: -105.104005 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -318.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.984516 (E_RNA) where: Base-Base interactions energy: -226.016 where: short stacking energy: -80.795 Base-Backbone interact. energy: -2.156 local terms energy: -90.813113 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -306.873144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.873144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.873144 (E_RNA) where: Base-Base interactions energy: -215.937 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.431 local terms energy: -90.505221 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -23.695 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -303.462156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.462156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.462156 (E_RNA) where: Base-Base interactions energy: -203.997 where: short stacking energy: -81.810 Base-Backbone interact. energy: -0.228 local terms energy: -99.237051 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -24.710 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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -293.887830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887830 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.019 local terms energy: -92.467825 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -26.383 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: 282 Temperature: 1.200000 Total energy: -281.576942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.576942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.576942 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.502 local terms energy: -82.323669 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -260.210289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.210289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.210289 (E_RNA) where: Base-Base interactions energy: -185.637 where: short stacking energy: -81.888 Base-Backbone interact. energy: -0.356 local terms energy: -74.216868 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -18.828 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -288.930247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.930247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.930247 (E_RNA) where: Base-Base interactions energy: -213.342 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.105 local terms energy: -75.483215 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -100.179265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.179265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.179265 (E_RNA) where: Base-Base interactions energy: -42.128 where: short stacking energy: -42.128 Base-Backbone interact. energy: 1.857 local terms energy: -59.908680 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -336.311253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.311253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.311253 (E_RNA) where: Base-Base interactions energy: -226.784 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.019 local terms energy: -109.508497 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -329.471512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.471512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.471512 (E_RNA) where: Base-Base interactions energy: -231.415 where: short stacking energy: -82.070 Base-Backbone interact. energy: -0.993 local terms energy: -97.062694 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -21.780 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -328.069817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.069817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069817 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.140 local terms energy: -90.298678 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -25.623 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -309.272632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.272632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272632 (E_RNA) where: Base-Base interactions energy: -209.135 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.012 local terms energy: -100.125219 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -292.553239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.553239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.553239 (E_RNA) where: Base-Base interactions energy: -198.218 where: short stacking energy: -77.879 Base-Backbone interact. energy: -0.043 local terms energy: -94.292021 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -22.232 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -287.227567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.227567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.227567 (E_RNA) where: Base-Base interactions energy: -192.360 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.587 local terms energy: -94.280485 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -297.453250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453250 (E_RNA) where: Base-Base interactions energy: -205.350 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.477 local terms energy: -91.626024 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -281.847877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.847877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.847877 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.108 local terms energy: -89.203188 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -268.057795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.057795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.057795 (E_RNA) where: Base-Base interactions energy: -181.911 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.122 local terms energy: -86.025314 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -104.965545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.965545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.965545 (E_RNA) where: Base-Base interactions energy: -47.344 where: short stacking energy: -34.378 Base-Backbone interact. energy: 0.519 local terms energy: -58.140663 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -327.923797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.923797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923797 (E_RNA) where: Base-Base interactions energy: -234.558 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.096 local terms energy: -93.269090 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -322.757405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.757405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.757405 (E_RNA) where: Base-Base interactions energy: -221.149 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.025 local terms energy: -101.583707 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -323.827104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.827104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.827104 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.884 local terms energy: -87.257241 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -316.889679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.889679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.889679 (E_RNA) where: Base-Base interactions energy: -223.879 where: short stacking energy: -93.624 Base-Backbone interact. energy: -1.903 local terms energy: -91.107124 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -290.800528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.800528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.800528 (E_RNA) where: Base-Base interactions energy: -194.174 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.118 local terms energy: -96.508334 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -20.312 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -304.293322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.293322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.293322 (E_RNA) where: Base-Base interactions energy: -217.944 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.003 local terms energy: -86.346494 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -284.812912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.812912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.812912 (E_RNA) where: Base-Base interactions energy: -196.541 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.200 local terms energy: -88.071659 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -297.352915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.352915 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.150 local terms energy: -93.440980 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -261.702246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.702246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.702246 (E_RNA) where: Base-Base interactions energy: -186.387 where: short stacking energy: -75.079 Base-Backbone interact. energy: -0.897 local terms energy: -74.419124 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -95.214595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.214595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.214595 (E_RNA) where: Base-Base interactions energy: -40.992 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.019 local terms energy: -54.203477 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -1.047 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -337.956967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.956967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.956967 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.112 local terms energy: -89.419822 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -26.430 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -334.410539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.410539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.410539 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -97.518 Base-Backbone interact. energy: -0.875 local terms energy: -103.531378 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -317.706411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706411 (E_RNA) where: Base-Base interactions energy: -231.515 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.218 local terms energy: -85.973424 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -299.840061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.840061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.840061 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.009 local terms energy: -82.647095 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -23.979 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -304.414557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.414557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.414557 (E_RNA) where: Base-Base interactions energy: -220.750 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.111 local terms energy: -83.552910 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -304.288717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.288717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.288717 (E_RNA) where: Base-Base interactions energy: -209.936 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.002 local terms energy: -94.350611 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -299.747654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.747654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.747654 (E_RNA) where: Base-Base interactions energy: -210.165 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.875 local terms energy: -88.708347 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -251.875188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.875188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.875188 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -71.666 Base-Backbone interact. energy: 1.000 local terms energy: -83.645469 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -20.706 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -282.580821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.580821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.580821 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.178 local terms energy: -88.310104 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -21.933 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: 285 Temperature: 1.350000 Total energy: -96.281057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.281057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.281057 (E_RNA) where: Base-Base interactions energy: -37.654 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.219 local terms energy: -58.408909 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -344.743841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.743841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743841 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.350 local terms energy: -97.395348 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -326.789356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.789356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.789356 (E_RNA) where: Base-Base interactions energy: -227.996 where: short stacking energy: -96.695 Base-Backbone interact. energy: -0.337 local terms energy: -98.456985 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -330.563502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.563502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.563502 (E_RNA) where: Base-Base interactions energy: -239.765 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.194 local terms energy: -90.603928 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -312.766683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.766683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.766683 (E_RNA) where: Base-Base interactions energy: -215.024 where: short stacking energy: -87.611 Base-Backbone interact. energy: 0.107 local terms energy: -97.849318 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -27.297 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -321.832729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.832729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.832729 (E_RNA) where: Base-Base interactions energy: -223.095 where: short stacking energy: -90.413 Base-Backbone interact. energy: 1.435 local terms energy: -100.172759 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -26.662 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -307.906313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.906313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.906313 (E_RNA) where: Base-Base interactions energy: -212.264 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.407 local terms energy: -95.235960 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -273.318536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.318536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.318536 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -76.303 Base-Backbone interact. energy: -0.006 local terms energy: -86.871608 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -273.206921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.206921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.206921 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -84.941 Base-Backbone interact. energy: -0.104 local terms energy: -84.273927 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -268.280848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.280848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.280848 (E_RNA) where: Base-Base interactions energy: -187.528 where: short stacking energy: -81.311 Base-Backbone interact. energy: -0.073 local terms energy: -80.679827 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -20.517 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: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -88.371060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.371060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.371060 (E_RNA) where: Base-Base interactions energy: -33.680 where: short stacking energy: -33.680 Base-Backbone interact. energy: -0.151 local terms energy: -54.540119 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.266 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -342.891819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.891819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.891819 (E_RNA) where: Base-Base interactions energy: -238.289 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.474 local terms energy: -104.129180 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -335.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.498962 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.012 local terms energy: -97.031776 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -27.648 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -321.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.298283 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -99.922 Base-Backbone interact. energy: -1.122 local terms energy: -92.564723 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -29.380 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -319.375495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.375495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.375495 (E_RNA) where: Base-Base interactions energy: -221.897 where: short stacking energy: -96.045 Base-Backbone interact. energy: 1.044 local terms energy: -98.522697 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -312.907306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.907306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.907306 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -93.515 Base-Backbone interact. energy: -0.005 local terms energy: -94.877356 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -302.334638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.334638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.334638 (E_RNA) where: Base-Base interactions energy: -216.747 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.023 local terms energy: -85.564446 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.160 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -300.931881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.931881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.931881 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.007 local terms energy: -91.375891 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -27.801 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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -286.498470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.498470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.498470 (E_RNA) where: Base-Base interactions energy: -194.330 where: short stacking energy: -76.593 Base-Backbone interact. energy: -0.121 local terms energy: -92.047978 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -22.245 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -263.173275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.173275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.173275 (E_RNA) where: Base-Base interactions energy: -180.862 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.389 local terms energy: -81.921735 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -16.503 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -106.771998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.771998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.771998 (E_RNA) where: Base-Base interactions energy: -50.697 where: short stacking energy: -35.063 Base-Backbone interact. energy: 0.314 local terms energy: -56.388579 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -341.600974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.600974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.600974 (E_RNA) where: Base-Base interactions energy: -238.088 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.301 local terms energy: -103.212115 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -326.254258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.254258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254258 (E_RNA) where: Base-Base interactions energy: -227.802 where: short stacking energy: -94.024 Base-Backbone interact. energy: -0.001 local terms energy: -98.450489 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -322.985124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.985124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.985124 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.093 local terms energy: -101.272424 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -306.384450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.384450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.384450 (E_RNA) where: Base-Base interactions energy: -210.448 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.084 local terms energy: -95.852808 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -301.933027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933027 (E_RNA) where: Base-Base interactions energy: -212.712 where: short stacking energy: -85.001 Base-Backbone interact. energy: -0.039 local terms energy: -89.181664 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -306.741454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741454 (E_RNA) where: Base-Base interactions energy: -212.455 where: short stacking energy: -92.383 Base-Backbone interact. energy: -0.386 local terms energy: -93.900676 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -24.240 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -300.218476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.218476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.218476 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -87.945 Base-Backbone interact. energy: 1.319 local terms energy: -93.993558 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -26.289 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -286.821409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.821409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.821409 (E_RNA) where: Base-Base interactions energy: -205.688 where: short stacking energy: -86.983 Base-Backbone interact. energy: -0.223 local terms energy: -80.910618 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -26.354 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -272.827439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.827439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.827439 (E_RNA) where: Base-Base interactions energy: -199.734 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.302 local terms energy: -72.792031 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -94.898463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.898463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.898463 (E_RNA) where: Base-Base interactions energy: -32.496 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.140 local terms energy: -62.262465 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -342.269110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.269110 (E_RNA) where: Base-Base interactions energy: -241.970 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.189 local terms energy: -100.110007 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -29.700 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -333.171083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.171083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.171083 (E_RNA) where: Base-Base interactions energy: -236.338 where: short stacking energy: -105.249 Base-Backbone interact. energy: -0.051 local terms energy: -96.782525 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -321.821115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.821115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.821115 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -88.467 Base-Backbone interact. energy: -0.018 local terms energy: -103.523609 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -294.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.239949 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.224 local terms energy: -87.564331 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -21.030 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -294.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.103439 (E_RNA) where: Base-Base interactions energy: -205.369 where: short stacking energy: -74.114 Base-Backbone interact. energy: -0.002 local terms energy: -88.731911 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -21.739 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -306.135535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.135535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.135535 (E_RNA) where: Base-Base interactions energy: -204.657 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.614 local terms energy: -100.864479 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -276.606556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.606556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.606556 (E_RNA) where: Base-Base interactions energy: -196.641 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.399 local terms energy: -79.566491 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -284.529073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.529073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529073 (E_RNA) where: Base-Base interactions energy: -203.316 where: short stacking energy: -85.295 Base-Backbone interact. energy: 0.071 local terms energy: -81.283752 where: bonds (distance) C4'-P energy: -5.836 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -284.273653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.273653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.273653 (E_RNA) where: Base-Base interactions energy: -192.773 where: short stacking energy: -83.860 Base-Backbone interact. energy: -0.017 local terms energy: -91.483689 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -92.601407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.601407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.601407 (E_RNA) where: Base-Base interactions energy: -35.258 where: short stacking energy: -30.514 Base-Backbone interact. energy: -0.193 local terms energy: -57.149923 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: 0.885 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -336.494919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.494919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494919 (E_RNA) where: Base-Base interactions energy: -241.677 where: short stacking energy: -102.231 Base-Backbone interact. energy: -0.004 local terms energy: -94.814337 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -342.459028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.459028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.459028 (E_RNA) where: Base-Base interactions energy: -248.751 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.111 local terms energy: -93.597273 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -318.005739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.005739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.005739 (E_RNA) where: Base-Base interactions energy: -221.698 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.061 local terms energy: -96.246604 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -26.660 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -310.025953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.025953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.025953 (E_RNA) where: Base-Base interactions energy: -226.188 where: short stacking energy: -90.214 Base-Backbone interact. energy: -0.051 local terms energy: -83.787080 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -21.227 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: 290 Temperature: 1.100000 Total energy: -305.614269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.614269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.614269 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -92.602 Base-Backbone interact. energy: 0.070 local terms energy: -90.498425 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -298.155725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.155725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.155725 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.038 local terms energy: -89.311601 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -270.956529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.956529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.956529 (E_RNA) where: Base-Base interactions energy: -187.394 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.026 local terms energy: -83.536639 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -289.783523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.783523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.783523 (E_RNA) where: Base-Base interactions energy: -205.813 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.066 local terms energy: -83.904854 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -275.637058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.637058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.637058 (E_RNA) where: Base-Base interactions energy: -185.891 where: short stacking energy: -87.358 Base-Backbone interact. energy: -0.005 local terms energy: -89.741518 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -100.323848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.323848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.323848 (E_RNA) where: Base-Base interactions energy: -47.056 where: short stacking energy: -40.028 Base-Backbone interact. energy: -0.032 local terms energy: -53.235854 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -6.724 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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -343.938048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.938048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.938048 (E_RNA) where: Base-Base interactions energy: -236.432 where: short stacking energy: -99.332 Base-Backbone interact. energy: 0.428 local terms energy: -107.934204 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -323.968723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.968723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.968723 (E_RNA) where: Base-Base interactions energy: -231.267 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.124 local terms energy: -92.577800 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -316.527041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.527041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.527041 (E_RNA) where: Base-Base interactions energy: -223.248 where: short stacking energy: -99.277 Base-Backbone interact. energy: 0.608 local terms energy: -93.887062 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -26.632 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -316.641536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.641536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.641536 (E_RNA) where: Base-Base interactions energy: -219.926 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.003 local terms energy: -96.712009 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -25.777 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: 291 Temperature: 1.100000 Total energy: -307.843704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.843704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.843704 (E_RNA) where: Base-Base interactions energy: -216.739 where: short stacking energy: -84.516 Base-Backbone interact. energy: -0.162 local terms energy: -90.942719 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -298.986829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.986829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.986829 (E_RNA) where: Base-Base interactions energy: -202.037 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.363 local terms energy: -96.586785 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -270.876029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.876029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.876029 (E_RNA) where: Base-Base interactions energy: -190.106 where: short stacking energy: -77.265 Base-Backbone interact. energy: -0.997 local terms energy: -79.773366 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -295.606245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.606245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.606245 (E_RNA) where: Base-Base interactions energy: -194.809 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.093 local terms energy: -100.703704 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -267.726635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.726635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.726635 (E_RNA) where: Base-Base interactions energy: -185.717 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.380 local terms energy: -81.629443 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -20.120 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -100.623558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.623558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.623558 (E_RNA) where: Base-Base interactions energy: -35.911 where: short stacking energy: -35.911 Base-Backbone interact. energy: -0.434 local terms energy: -64.278377 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -4.432 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -331.182770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182770 (E_RNA) where: Base-Base interactions energy: -234.626 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.018 local terms energy: -96.539007 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -27.211 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -327.840908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.840908 (E_RNA) where: Base-Base interactions energy: -222.888 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.016 local terms energy: -104.936734 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -327.110888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.110888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.110888 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -95.703 Base-Backbone interact. energy: 0.612 local terms energy: -103.188395 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -315.448803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.448803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.448803 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -92.245 Base-Backbone interact. energy: -0.601 local terms energy: -96.069392 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -14.003 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -305.621295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.621295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.621295 (E_RNA) where: Base-Base interactions energy: -214.173 where: short stacking energy: -90.005 Base-Backbone interact. energy: -0.054 local terms energy: -91.394568 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -304.594900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.594900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.594900 (E_RNA) where: Base-Base interactions energy: -216.811 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.127 local terms energy: -87.657417 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -25.945 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -285.595849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.595849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.595849 (E_RNA) where: Base-Base interactions energy: -190.051 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.094 local terms energy: -95.450794 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -270.721892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.721892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.721892 (E_RNA) where: Base-Base interactions energy: -187.338 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.274 local terms energy: -83.110011 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -20.323 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: 292 Temperature: 1.300000 Total energy: -238.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.286069 (E_RNA) where: Base-Base interactions energy: -161.949 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.093 local terms energy: -76.244411 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -102.298605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.298605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.298605 (E_RNA) where: Base-Base interactions energy: -50.373 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.433 local terms energy: -51.492714 where: bonds (distance) C4'-P energy: -7.466 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -330.587920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.587920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.587920 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -87.136 Base-Backbone interact. energy: -1.339 local terms energy: -97.484211 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -23.128 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -330.620570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.620570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.620570 (E_RNA) where: Base-Base interactions energy: -232.006 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.190 local terms energy: -98.424278 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -14.237 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -327.915469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.915469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915469 (E_RNA) where: Base-Base interactions energy: -227.918 where: short stacking energy: -100.045 Base-Backbone interact. energy: 0.655 local terms energy: -100.652002 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -311.096014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.096014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.096014 (E_RNA) where: Base-Base interactions energy: -208.741 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.048 local terms energy: -102.307572 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -310.509255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.509255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.509255 (E_RNA) where: Base-Base interactions energy: -221.132 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.121 local terms energy: -89.255590 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -299.313123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.313123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.313123 (E_RNA) where: Base-Base interactions energy: -205.668 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.354 local terms energy: -93.291171 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -26.069 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -280.779949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.779949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.779949 (E_RNA) where: Base-Base interactions energy: -201.274 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.248 local terms energy: -79.257222 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -18.645 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -275.390913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.390913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.390913 (E_RNA) where: Base-Base interactions energy: -195.594 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.038 local terms energy: -79.759107 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -259.492608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.492608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.492608 (E_RNA) where: Base-Base interactions energy: -180.700 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.987 local terms energy: -77.806053 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -19.474 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -92.140978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.140978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.140978 (E_RNA) where: Base-Base interactions energy: -34.232 where: short stacking energy: -32.379 Base-Backbone interact. energy: -0.121 local terms energy: -57.787634 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -10.278 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -328.856944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.856944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.856944 (E_RNA) where: Base-Base interactions energy: -232.791 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.232 local terms energy: -95.834003 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -26.567 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: 294 Temperature: 0.950000 Total energy: -331.969655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.969655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.969655 (E_RNA) where: Base-Base interactions energy: -240.282 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.631 local terms energy: -91.056201 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -23.025 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -306.060939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.060939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.060939 (E_RNA) where: Base-Base interactions energy: -221.481 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.001 local terms energy: -84.578696 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -292.107880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.107880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.107880 (E_RNA) where: Base-Base interactions energy: -204.004 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.033 local terms energy: -88.071506 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -23.900 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: 294 Temperature: 1.100000 Total energy: -311.021141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.021141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.021141 (E_RNA) where: Base-Base interactions energy: -215.787 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.006 local terms energy: -95.227899 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.376 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -299.659599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.659599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.659599 (E_RNA) where: Base-Base interactions energy: -202.589 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.033 local terms energy: -97.037498 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -297.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049702 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.461 local terms energy: -90.958684 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -12.401 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -286.923617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923617 (E_RNA) where: Base-Base interactions energy: -208.154 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.006 local terms energy: -78.762784 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -26.915 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -248.447947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.447947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.447947 (E_RNA) where: Base-Base interactions energy: -160.543 where: short stacking energy: -70.759 Base-Backbone interact. energy: 0.221 local terms energy: -88.126157 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -21.344 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -94.344904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.344904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.344904 (E_RNA) where: Base-Base interactions energy: -32.628 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.154 local terms energy: -61.563213 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -337.669611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.669611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.669611 (E_RNA) where: Base-Base interactions energy: -240.174 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.595 local terms energy: -96.899836 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -333.355139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.355139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.355139 (E_RNA) where: Base-Base interactions energy: -235.128 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.005 local terms energy: -98.222493 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -320.962937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.962937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.962937 (E_RNA) where: Base-Base interactions energy: -216.838 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.018 local terms energy: -104.107040 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.556 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -319.698883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.698883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.698883 (E_RNA) where: Base-Base interactions energy: -220.889 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.074 local terms energy: -98.736504 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -282.584140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.584140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.584140 (E_RNA) where: Base-Base interactions energy: -191.891 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.076 local terms energy: -90.617366 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -281.091769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.091769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.091769 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.100 local terms energy: -72.773120 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -18.187 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: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -285.743204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.743204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.743204 (E_RNA) where: Base-Base interactions energy: -211.146 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.095 local terms energy: -74.501850 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -8.004 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -279.322026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.322026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.322026 (E_RNA) where: Base-Base interactions energy: -198.565 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.872 local terms energy: -79.885065 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -280.737855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.737855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.737855 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -81.440 Base-Backbone interact. energy: 0.204 local terms energy: -75.603535 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -21.794 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -94.208508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.208508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.208508 (E_RNA) where: Base-Base interactions energy: -29.330 where: short stacking energy: -24.896 Base-Backbone interact. energy: -0.479 local terms energy: -64.399632 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -335.789233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.789233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789233 (E_RNA) where: Base-Base interactions energy: -233.558 where: short stacking energy: -95.729 Base-Backbone interact. energy: -0.136 local terms energy: -102.095911 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -336.047875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.047875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.047875 (E_RNA) where: Base-Base interactions energy: -233.131 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.484 local terms energy: -102.432752 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -324.351569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.351569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.351569 (E_RNA) where: Base-Base interactions energy: -223.935 where: short stacking energy: -97.276 Base-Backbone interact. energy: -0.057 local terms energy: -100.359967 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -319.354848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.354848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.354848 (E_RNA) where: Base-Base interactions energy: -219.321 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.281 local terms energy: -99.753195 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -25.521 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -302.393767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.393767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.393767 (E_RNA) where: Base-Base interactions energy: -212.302 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.168 local terms energy: -89.923254 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.734 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -275.777420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.777420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.777420 (E_RNA) where: Base-Base interactions energy: -189.307 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.034 local terms energy: -86.436259 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -297.018255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.018255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.018255 (E_RNA) where: Base-Base interactions energy: -208.846 where: short stacking energy: -80.451 Base-Backbone interact. energy: -1.553 local terms energy: -86.619018 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -292.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.636451 (E_RNA) where: Base-Base interactions energy: -203.831 where: short stacking energy: -74.557 Base-Backbone interact. energy: -0.243 local terms energy: -88.562873 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -285.416358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.416358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.416358 (E_RNA) where: Base-Base interactions energy: -204.426 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.042 local terms energy: -80.948272 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -87.586477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.586477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.586477 (E_RNA) where: Base-Base interactions energy: -32.528 where: short stacking energy: -21.076 Base-Backbone interact. energy: -0.447 local terms energy: -54.611758 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 1.940 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: 297 Temperature: 0.900000 Total energy: -333.872050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.872050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.872050 (E_RNA) where: Base-Base interactions energy: -235.574 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.053 local terms energy: -98.245144 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -26.772 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -322.432205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.432205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.432205 (E_RNA) where: Base-Base interactions energy: -229.708 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.222 local terms energy: -92.501736 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -334.787963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.787963 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.308 local terms energy: -95.351890 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -312.570651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.570651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.570651 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -83.704 Base-Backbone interact. energy: -0.117 local terms energy: -87.203950 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -20.766 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -317.337205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.337205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.337205 (E_RNA) where: Base-Base interactions energy: -217.328 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.313 local terms energy: -99.696272 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -28.112 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -305.529552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529552 (E_RNA) where: Base-Base interactions energy: -211.286 where: short stacking energy: -85.282 Base-Backbone interact. energy: -0.585 local terms energy: -93.657852 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -27.148 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -291.153328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.153328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.153328 (E_RNA) where: Base-Base interactions energy: -204.278 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.436 local terms energy: -86.439238 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -291.668553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.668553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.668553 (E_RNA) where: Base-Base interactions energy: -207.573 where: short stacking energy: -85.535 Base-Backbone interact. energy: 0.030 local terms energy: -84.125407 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -285.295805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.295805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.295805 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.148 local terms energy: -80.254745 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -88.011181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.011181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.011181 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -27.913 Base-Backbone interact. energy: -0.117 local terms energy: -57.380221 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -330.580544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.580544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.580544 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.018 local terms energy: -98.920043 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -322.533995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.533995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.533995 (E_RNA) where: Base-Base interactions energy: -226.322 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.125 local terms energy: -96.086572 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -328.447372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.447372 (E_RNA) where: Base-Base interactions energy: -231.688 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.400 local terms energy: -96.359137 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -310.703438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.703438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.703438 (E_RNA) where: Base-Base interactions energy: -220.018 where: short stacking energy: -86.321 Base-Backbone interact. energy: -1.011 local terms energy: -89.673545 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -9.026 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -309.415142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.415142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.415142 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.001 local terms energy: -91.522169 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -25.865 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: 298 Temperature: 1.150000 Total energy: -290.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.237032 (E_RNA) where: Base-Base interactions energy: -206.525 where: short stacking energy: -85.716 Base-Backbone interact. energy: -0.005 local terms energy: -83.707228 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -279.664339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.664339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.664339 (E_RNA) where: Base-Base interactions energy: -188.191 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.872 local terms energy: -90.601742 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -281.866716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.866716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.866716 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.959 local terms energy: -78.850762 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -18.271 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -276.159671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.159671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.159671 (E_RNA) where: Base-Base interactions energy: -189.588 where: short stacking energy: -78.648 Base-Backbone interact. energy: -0.288 local terms energy: -86.283545 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.374 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -87.873287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.873287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.873287 (E_RNA) where: Base-Base interactions energy: -24.578 where: short stacking energy: -23.861 Base-Backbone interact. energy: -0.325 local terms energy: -62.970244 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -11.488 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -338.521991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.521991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521991 (E_RNA) where: Base-Base interactions energy: -235.368 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.003 local terms energy: -103.150963 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -331.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.433475 (E_RNA) where: Base-Base interactions energy: -237.763 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.255 local terms energy: -93.416131 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -327.800525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.800525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.800525 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.053 local terms energy: -107.388699 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -309.117498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.117498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.117498 (E_RNA) where: Base-Base interactions energy: -210.441 where: short stacking energy: -89.738 Base-Backbone interact. energy: -0.100 local terms energy: -98.576394 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -301.401002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.401002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.401002 (E_RNA) where: Base-Base interactions energy: -210.171 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.169 local terms energy: -91.061079 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -288.407982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.407982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.407982 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -87.824 Base-Backbone interact. energy: 0.085 local terms energy: -88.557767 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -294.048856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.048856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.048856 (E_RNA) where: Base-Base interactions energy: -212.315 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.007 local terms energy: -81.726736 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -277.738189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.738189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.738189 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -81.419 Base-Backbone interact. energy: -0.131 local terms energy: -76.275490 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -288.827700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.827700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.827700 (E_RNA) where: Base-Base interactions energy: -203.678 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.038 local terms energy: -85.111879 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -25.117 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -99.266903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.266903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266903 (E_RNA) where: Base-Base interactions energy: -42.975 where: short stacking energy: -42.975 Base-Backbone interact. energy: -0.238 local terms energy: -56.054081 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -8.680 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -330.040277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.040277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.040277 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.107 local terms energy: -101.451279 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -28.214 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: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -326.072196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.072196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.072196 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -89.244 Base-Backbone interact. energy: -1.869 local terms energy: -91.503604 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -21.159 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -325.577949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.577949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.577949 (E_RNA) where: Base-Base interactions energy: -228.789 where: short stacking energy: -89.523 Base-Backbone interact. energy: -0.798 local terms energy: -95.991087 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -316.780266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.780266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.780266 (E_RNA) where: Base-Base interactions energy: -225.437 where: short stacking energy: -94.771 Base-Backbone interact. energy: -0.001 local terms energy: -91.342536 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -302.087204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.087204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.087204 (E_RNA) where: Base-Base interactions energy: -207.443 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.040 local terms energy: -94.603795 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -305.675317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.675317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.675317 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.032 local terms energy: -102.880857 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -289.930830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.930830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.930830 (E_RNA) where: Base-Base interactions energy: -195.280 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.295 local terms energy: -94.355772 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -273.129642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.129642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.129642 (E_RNA) where: Base-Base interactions energy: -192.157 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.076 local terms energy: -80.895839 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -20.102 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -263.795319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.795319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.795319 (E_RNA) where: Base-Base interactions energy: -182.100 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.049 local terms energy: -81.645763 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -98.337796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.337796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.337796 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -29.883 Base-Backbone interact. energy: -0.246 local terms energy: -61.703449 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -325.422374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.422374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.422374 (E_RNA) where: Base-Base interactions energy: -225.645 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.694 local terms energy: -99.083476 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -332.556701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.556701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.556701 (E_RNA) where: Base-Base interactions energy: -231.362 where: short stacking energy: -93.012 Base-Backbone interact. energy: -1.016 local terms energy: -100.179268 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -322.468222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468222 (E_RNA) where: Base-Base interactions energy: -227.638 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.835 local terms energy: -93.994622 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -23.540 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -312.031686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.031686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.031686 (E_RNA) where: Base-Base interactions energy: -213.304 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.060 local terms energy: -98.667556 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -314.296585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.296585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.296585 (E_RNA) where: Base-Base interactions energy: -225.859 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.001 local terms energy: -88.436232 where: bonds (distance) C4'-P energy: -9.405 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -295.914330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.914330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.914330 (E_RNA) where: Base-Base interactions energy: -213.541 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.314 local terms energy: -82.059822 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -20.522 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -315.925582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.925582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.925582 (E_RNA) where: Base-Base interactions energy: -215.979 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.893 local terms energy: -99.053431 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -272.689231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.689231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.689231 (E_RNA) where: Base-Base interactions energy: -193.731 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.001 local terms energy: -78.957156 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -249.355032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.355032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.355032 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.026 local terms energy: -86.285949 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -96.850190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.850190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.850190 (E_RNA) where: Base-Base interactions energy: -32.654 where: short stacking energy: -24.475 Base-Backbone interact. energy: -0.292 local terms energy: -63.903440 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -337.355173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.355173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.355173 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.262 local terms energy: -96.322211 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -25.304 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -311.953337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.953337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.953337 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.001 local terms energy: -89.832729 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -310.788113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.788113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.788113 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.124 local terms energy: -101.580889 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -26.909 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -321.550165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.550165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.550165 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.125 local terms energy: -90.044857 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -23.882 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -311.545224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.545224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.545224 (E_RNA) where: Base-Base interactions energy: -213.130 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.501 local terms energy: -97.914878 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.080 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -295.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.737325 (E_RNA) where: Base-Base interactions energy: -214.264 where: short stacking energy: -87.879 Base-Backbone interact. energy: -0.139 local terms energy: -81.335043 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -24.862 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -301.732384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.732384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.732384 (E_RNA) where: Base-Base interactions energy: -211.472 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.577 local terms energy: -89.683536 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -30.573 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -275.257948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.257948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.257948 (E_RNA) where: Base-Base interactions energy: -192.503 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.014 local terms energy: -82.740409 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -210.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.356005 (E_RNA) where: Base-Base interactions energy: -147.925 where: short stacking energy: -61.140 Base-Backbone interact. energy: 0.974 local terms energy: -63.405367 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -96.802545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.802545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.802545 (E_RNA) where: Base-Base interactions energy: -41.379 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.846 local terms energy: -54.577177 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -2.402 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: 303 Temperature: 0.900000 Total energy: -329.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.233378 (E_RNA) where: Base-Base interactions energy: -230.675 where: short stacking energy: -89.196 Base-Backbone interact. energy: -1.110 local terms energy: -97.447691 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -322.858435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.858435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.858435 (E_RNA) where: Base-Base interactions energy: -220.450 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.235 local terms energy: -102.174196 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -26.413 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -314.441767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.441767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.441767 (E_RNA) where: Base-Base interactions energy: -219.510 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.385 local terms energy: -94.546140 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -316.508905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.508905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.508905 (E_RNA) where: Base-Base interactions energy: -225.798 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.216 local terms energy: -90.495456 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -311.070139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.070139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.070139 (E_RNA) where: Base-Base interactions energy: -230.597 where: short stacking energy: -90.857 Base-Backbone interact. energy: -0.265 local terms energy: -80.208922 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -21.705 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: 303 Temperature: 1.150000 Total energy: -293.713318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.713318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713318 (E_RNA) where: Base-Base interactions energy: -207.225 where: short stacking energy: -74.933 Base-Backbone interact. energy: 0.515 local terms energy: -87.003832 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -19.643 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -277.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.360908 (E_RNA) where: Base-Base interactions energy: -199.301 where: short stacking energy: -82.030 Base-Backbone interact. energy: -0.074 local terms energy: -77.985994 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -15.493 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -290.457311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.457311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.457311 (E_RNA) where: Base-Base interactions energy: -209.620 where: short stacking energy: -90.146 Base-Backbone interact. energy: -0.227 local terms energy: -80.609671 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -208.359238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.359238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.359238 (E_RNA) where: Base-Base interactions energy: -135.705 where: short stacking energy: -62.229 Base-Backbone interact. energy: -0.067 local terms energy: -72.586381 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -9.119 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -102.319307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.319307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.319307 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -35.102 Base-Backbone interact. energy: 0.164 local terms energy: -67.381159 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -325.309201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.309201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.309201 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.095 local terms energy: -106.428145 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -321.961781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.961781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.961781 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.048 local terms energy: -107.928458 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -320.437334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.437334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.437334 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.121 local terms energy: -87.645955 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -316.065214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.065214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.065214 (E_RNA) where: Base-Base interactions energy: -219.708 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.419 local terms energy: -95.938063 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -312.426392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.426392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.426392 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -85.272 Base-Backbone interact. energy: -0.794 local terms energy: -89.471041 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -310.368712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.368712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.368712 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.196 local terms energy: -95.873902 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -23.321 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: 304 Temperature: 1.200000 Total energy: -296.549006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.549006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.549006 (E_RNA) where: Base-Base interactions energy: -209.918 where: short stacking energy: -86.717 Base-Backbone interact. energy: 0.558 local terms energy: -87.188331 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -289.442146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.442146 (E_RNA) where: Base-Base interactions energy: -207.022 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.100 local terms energy: -82.319828 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -233.937482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.937482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.937482 (E_RNA) where: Base-Base interactions energy: -152.420 where: short stacking energy: -62.617 Base-Backbone interact. energy: -0.052 local terms energy: -81.465225 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -101.249914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.249914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.249914 (E_RNA) where: Base-Base interactions energy: -38.077 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.170 local terms energy: -63.003247 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -327.961141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.961141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.961141 (E_RNA) where: Base-Base interactions energy: -227.978 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.289 local terms energy: -99.694203 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -14.830 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -321.294567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.294567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.294567 (E_RNA) where: Base-Base interactions energy: -226.845 where: short stacking energy: -86.258 Base-Backbone interact. energy: -0.529 local terms energy: -93.920718 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -12.765 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -312.895798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.895798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.895798 (E_RNA) where: Base-Base interactions energy: -214.249 where: short stacking energy: -96.691 Base-Backbone interact. energy: -0.140 local terms energy: -98.506623 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -318.647200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.647200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.647200 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -92.927 Base-Backbone interact. energy: 0.595 local terms energy: -94.881573 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -306.275316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.275316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.275316 (E_RNA) where: Base-Base interactions energy: -213.470 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.453 local terms energy: -92.352236 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -309.451126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.451126 (E_RNA) where: Base-Base interactions energy: -221.609 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.103 local terms energy: -87.739461 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -301.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.662710 (E_RNA) where: Base-Base interactions energy: -215.942 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.019 local terms energy: -85.701478 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -8.922 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -277.483593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.483593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.483593 (E_RNA) where: Base-Base interactions energy: -192.671 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.161 local terms energy: -84.651448 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -21.541 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -228.238308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.238308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.238308 (E_RNA) where: Base-Base interactions energy: -153.231 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.616 local terms energy: -74.391427 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -16.970 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: 305 Temperature: 1.350000 Total energy: -87.959942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.959942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.959942 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -30.273 Base-Backbone interact. energy: 2.149 local terms energy: -49.726149 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -324.641534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641534 (E_RNA) where: Base-Base interactions energy: -220.940 where: short stacking energy: -90.596 Base-Backbone interact. energy: 0.015 local terms energy: -103.717307 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -26.780 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -312.192220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.192220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.192220 (E_RNA) where: Base-Base interactions energy: -216.252 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.116 local terms energy: -95.823468 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -323.752349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.752349 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.201 local terms energy: -97.557900 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -310.544255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.544255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.544255 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.123 local terms energy: -94.695913 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -27.733 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -297.754606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.754606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.754606 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.876 local terms energy: -96.097222 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -299.981162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.981162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.981162 (E_RNA) where: Base-Base interactions energy: -217.649 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.008 local terms energy: -82.323851 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -288.725500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.725500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.725500 (E_RNA) where: Base-Base interactions energy: -199.216 where: short stacking energy: -76.149 Base-Backbone interact. energy: -0.099 local terms energy: -89.410119 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -292.469035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.469035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.469035 (E_RNA) where: Base-Base interactions energy: -212.360 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.023 local terms energy: -80.085886 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -203.984759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.984759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.984759 (E_RNA) where: Base-Base interactions energy: -137.619 where: short stacking energy: -60.900 Base-Backbone interact. energy: 0.652 local terms energy: -67.017413 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -88.638282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.638282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.638282 (E_RNA) where: Base-Base interactions energy: -25.094 where: short stacking energy: -23.047 Base-Backbone interact. energy: -0.275 local terms energy: -63.269148 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -3.444 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -328.463523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.463523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.463523 (E_RNA) where: Base-Base interactions energy: -231.019 where: short stacking energy: -101.126 Base-Backbone interact. energy: 0.137 local terms energy: -97.582365 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -320.334362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.334362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.334362 (E_RNA) where: Base-Base interactions energy: -230.126 where: short stacking energy: -90.130 Base-Backbone interact. energy: 0.137 local terms energy: -90.345538 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -321.540583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.540583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.540583 (E_RNA) where: Base-Base interactions energy: -220.292 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.203 local terms energy: -101.045324 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -317.503008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.503008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.503008 (E_RNA) where: Base-Base interactions energy: -221.842 where: short stacking energy: -92.523 Base-Backbone interact. energy: -0.004 local terms energy: -95.656728 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -305.592017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.592017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.592017 (E_RNA) where: Base-Base interactions energy: -212.256 where: short stacking energy: -94.864 Base-Backbone interact. energy: -0.047 local terms energy: -93.289410 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -315.597252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.597252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.597252 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -89.692 Base-Backbone interact. energy: -0.106 local terms energy: -99.064168 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -289.338221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.338221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.338221 (E_RNA) where: Base-Base interactions energy: -205.664 where: short stacking energy: -79.932 Base-Backbone interact. energy: -0.306 local terms energy: -83.367726 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -17.211 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -297.334498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.334498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.334498 (E_RNA) where: Base-Base interactions energy: -205.521 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.193 local terms energy: -91.620625 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -204.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.257981 (E_RNA) where: Base-Base interactions energy: -127.557 where: short stacking energy: -46.682 Base-Backbone interact. energy: 1.802 local terms energy: -78.502500 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -100.351668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.351668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.351668 (E_RNA) where: Base-Base interactions energy: -40.981 where: short stacking energy: -23.913 Base-Backbone interact. energy: -0.130 local terms energy: -59.239815 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -0.081 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -319.375303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.375303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.375303 (E_RNA) where: Base-Base interactions energy: -220.454 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.168 local terms energy: -98.753410 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -22.327 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -323.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.221912 (E_RNA) where: Base-Base interactions energy: -217.395 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.125 local terms energy: -105.701621 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -327.127289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.127289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.127289 (E_RNA) where: Base-Base interactions energy: -232.779 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.289 local terms energy: -94.058834 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -317.996459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.996459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.996459 (E_RNA) where: Base-Base interactions energy: -225.206 where: short stacking energy: -91.861 Base-Backbone interact. energy: -0.014 local terms energy: -92.776348 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -28.206 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -314.058253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.058253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.058253 (E_RNA) where: Base-Base interactions energy: -213.397 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.391 local terms energy: -100.270464 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -298.315483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.315483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.315483 (E_RNA) where: Base-Base interactions energy: -204.344 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.575 local terms energy: -93.396843 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -25.461 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -292.524054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.524054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.524054 (E_RNA) where: Base-Base interactions energy: -195.097 where: short stacking energy: -88.154 Base-Backbone interact. energy: -0.873 local terms energy: -96.554514 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -299.161579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.161579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161579 (E_RNA) where: Base-Base interactions energy: -204.474 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.336 local terms energy: -94.351770 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -24.861 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -110.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.428195 (E_RNA) where: Base-Base interactions energy: -58.497 where: short stacking energy: -34.265 Base-Backbone interact. energy: -0.638 local terms energy: -51.293136 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -3.486 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -217.832269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.832269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.832269 (E_RNA) where: Base-Base interactions energy: -147.542 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.027 local terms energy: -70.262890 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -330.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.003605 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.416 local terms energy: -98.608038 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -324.720946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.720946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.720946 (E_RNA) where: Base-Base interactions energy: -229.972 where: short stacking energy: -92.106 Base-Backbone interact. energy: -0.112 local terms energy: -94.636687 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -328.955181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.955181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.955181 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.173 local terms energy: -99.581456 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -316.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.159372 (E_RNA) where: Base-Base interactions energy: -217.850 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.108 local terms energy: -98.201715 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -299.389442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.389442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.389442 (E_RNA) where: Base-Base interactions energy: -207.091 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.809 local terms energy: -91.489173 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -312.345419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.345419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.345419 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.219 local terms energy: -92.501114 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -291.250752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.250752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.250752 (E_RNA) where: Base-Base interactions energy: -192.965 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.002 local terms energy: -98.283504 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -286.030097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.030097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.030097 (E_RNA) where: Base-Base interactions energy: -203.956 where: short stacking energy: -80.778 Base-Backbone interact. energy: -1.753 local terms energy: -80.321055 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -107.765837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.765837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.765837 (E_RNA) where: Base-Base interactions energy: -45.302 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.072 local terms energy: -62.391952 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -224.006362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.006362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.006362 (E_RNA) where: Base-Base interactions energy: -151.024 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.583 local terms energy: -72.399188 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -340.101197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.101197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.101197 (E_RNA) where: Base-Base interactions energy: -236.505 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.019 local terms energy: -103.577023 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -323.538143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538143 (E_RNA) where: Base-Base interactions energy: -221.443 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.926 local terms energy: -101.168297 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -26.611 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -315.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879901 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.195 local terms energy: -93.661203 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -323.819009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.819009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.819009 (E_RNA) where: Base-Base interactions energy: -223.836 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.001 local terms energy: -99.982270 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -310.701905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.701905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.701905 (E_RNA) where: Base-Base interactions energy: -220.410 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.097 local terms energy: -90.194583 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -291.822346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.822346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.822346 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.052 local terms energy: -82.828100 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -294.119495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.119495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.119495 (E_RNA) where: Base-Base interactions energy: -207.368 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.069 local terms energy: -86.682285 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -291.290215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.290215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.290215 (E_RNA) where: Base-Base interactions energy: -197.963 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.432 local terms energy: -92.894829 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -23.979 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -217.834251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.834251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.834251 (E_RNA) where: Base-Base interactions energy: -141.818 where: short stacking energy: -55.719 Base-Backbone interact. energy: -0.437 local terms energy: -75.579319 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -105.876268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.876268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.876268 (E_RNA) where: Base-Base interactions energy: -37.440 where: short stacking energy: -37.440 Base-Backbone interact. energy: -0.065 local terms energy: -68.371691 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -7.976 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -331.219084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219084 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.028 local terms energy: -99.352484 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -332.648573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.648573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.648573 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.009 local terms energy: -111.208743 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -29.676 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: 311 Temperature: 1.000000 Total energy: -322.513258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.513258 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.391 local terms energy: -94.965162 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -14.581 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -314.341528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.341528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341528 (E_RNA) where: Base-Base interactions energy: -221.835 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.241 local terms energy: -92.265306 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -27.380 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -309.551055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.551055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.551055 (E_RNA) where: Base-Base interactions energy: -223.825 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.561 local terms energy: -85.164651 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -286.816390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.816390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.816390 (E_RNA) where: Base-Base interactions energy: -203.492 where: short stacking energy: -90.698 Base-Backbone interact. energy: -0.123 local terms energy: -83.202143 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -272.818164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.818164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.818164 (E_RNA) where: Base-Base interactions energy: -192.212 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.338 local terms energy: -80.268510 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -284.493843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.493843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.493843 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.109 local terms energy: -88.878214 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -227.264610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.264610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.264610 (E_RNA) where: Base-Base interactions energy: -154.463 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.266 local terms energy: -72.535919 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -97.538782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.538782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.538782 (E_RNA) where: Base-Base interactions energy: -40.079 where: short stacking energy: -33.155 Base-Backbone interact. energy: -0.303 local terms energy: -57.156574 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -331.493425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.493425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.493425 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.292 local terms energy: -108.267563 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -31.038 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -327.173700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.173700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173700 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -97.047 Base-Backbone interact. energy: -0.015 local terms energy: -99.002401 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -316.488002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.488002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.488002 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.345 local terms energy: -92.870075 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -320.649516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.649516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.649516 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -98.076 Base-Backbone interact. energy: -0.035 local terms energy: -91.619949 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -311.342086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.342086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.342086 (E_RNA) where: Base-Base interactions energy: -219.811 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.121 local terms energy: -91.410376 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -25.460 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -288.112243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.112243 (E_RNA) where: Base-Base interactions energy: -199.839 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.268 local terms energy: -88.005053 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -22.530 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -295.931988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.931988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.931988 (E_RNA) where: Base-Base interactions energy: -202.276 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.072 local terms energy: -93.584502 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -23.971 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -276.636970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.636970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.636970 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.370 local terms energy: -78.747025 where: bonds (distance) C4'-P energy: -5.963 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -233.929169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.929169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.929169 (E_RNA) where: Base-Base interactions energy: -162.186 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.328 local terms energy: -71.415221 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -8.986 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -16.349 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -94.882050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.882050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.882050 (E_RNA) where: Base-Base interactions energy: -28.558 where: short stacking energy: -24.743 Base-Backbone interact. energy: -0.320 local terms energy: -66.004644 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -335.439449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.439449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.439449 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -97.641 Base-Backbone interact. energy: -1.253 local terms energy: -106.346559 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -29.872 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -327.096885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.096885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.096885 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.051 local terms energy: -105.650167 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -29.979 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -325.337080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.337080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.337080 (E_RNA) where: Base-Base interactions energy: -227.347 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.076 local terms energy: -97.914873 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -305.412245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.412245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.412245 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.143 local terms energy: -93.350417 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -20.916 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -312.378989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.378989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.378989 (E_RNA) where: Base-Base interactions energy: -220.736 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.007 local terms energy: -91.636703 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -303.465728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.465728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.465728 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.003 local terms energy: -103.140784 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -300.461396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.461396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.461396 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.413 local terms energy: -98.456416 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -277.922462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.922462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.922462 (E_RNA) where: Base-Base interactions energy: -197.488 where: short stacking energy: -76.414 Base-Backbone interact. energy: -0.034 local terms energy: -80.400305 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -238.718926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.718926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.718926 (E_RNA) where: Base-Base interactions energy: -165.457 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.204 local terms energy: -73.058885 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.362 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -86.424996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.424996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.424996 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -34.050 Base-Backbone interact. energy: -1.855 local terms energy: -49.788704 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -328.505757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.505757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505757 (E_RNA) where: Base-Base interactions energy: -232.733 where: short stacking energy: -96.337 Base-Backbone interact. energy: -0.119 local terms energy: -95.654212 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -28.483 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -315.405826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.405826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.405826 (E_RNA) where: Base-Base interactions energy: -219.013 where: short stacking energy: -90.929 Base-Backbone interact. energy: 0.719 local terms energy: -97.111932 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -22.468 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: 314 Temperature: 1.000000 Total energy: -320.493722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.493722 (E_RNA) where: Base-Base interactions energy: -227.805 where: short stacking energy: -85.702 Base-Backbone interact. energy: -0.398 local terms energy: -92.290632 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -303.464709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.464709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.464709 (E_RNA) where: Base-Base interactions energy: -208.791 where: short stacking energy: -88.557 Base-Backbone interact. energy: -0.213 local terms energy: -94.460588 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -309.515435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.515435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.515435 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.014 local terms energy: -97.501314 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -307.045025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.045025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.045025 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.002 local terms energy: -87.606348 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -300.731233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.731233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.731233 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -84.435 Base-Backbone interact. energy: -0.293 local terms energy: -87.097220 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -279.084704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.084704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.084704 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.411 local terms energy: -78.705899 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -206.866148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.866148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.866148 (E_RNA) where: Base-Base interactions energy: -133.771 where: short stacking energy: -48.868 Base-Backbone interact. energy: -0.204 local terms energy: -72.891296 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -92.457270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.457270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.457270 (E_RNA) where: Base-Base interactions energy: -34.570 where: short stacking energy: -33.505 Base-Backbone interact. energy: -0.717 local terms energy: -57.170398 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -339.047799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.047799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.047799 (E_RNA) where: Base-Base interactions energy: -234.144 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.001 local terms energy: -104.903277 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -319.320106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.320106 (E_RNA) where: Base-Base interactions energy: -216.488 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.093 local terms energy: -102.739114 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.609 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -329.984004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.984004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.984004 (E_RNA) where: Base-Base interactions energy: -229.225 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.009 local terms energy: -100.750117 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -323.581093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.581093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.581093 (E_RNA) where: Base-Base interactions energy: -225.975 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.678 local terms energy: -96.928038 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -307.944924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.944924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.944924 (E_RNA) where: Base-Base interactions energy: -223.540 where: short stacking energy: -100.930 Base-Backbone interact. energy: -0.260 local terms energy: -84.144916 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -26.748 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -304.203585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.203585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.203585 (E_RNA) where: Base-Base interactions energy: -209.887 where: short stacking energy: -93.928 Base-Backbone interact. energy: -0.003 local terms energy: -94.313010 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -286.358623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.358623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.358623 (E_RNA) where: Base-Base interactions energy: -207.659 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.109 local terms energy: -78.590625 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -23.620 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -269.948051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.948051 (E_RNA) where: Base-Base interactions energy: -194.128 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.854 local terms energy: -74.965870 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -19.258 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: 315 Temperature: 1.300000 Total energy: -227.477049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.477049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.477049 (E_RNA) where: Base-Base interactions energy: -153.604 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.125 local terms energy: -73.748017 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -14.892 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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -104.424977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.424977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.424977 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -40.061 Base-Backbone interact. energy: 0.479 local terms energy: -63.366529 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -7.540 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -330.743455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.743455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.743455 (E_RNA) where: Base-Base interactions energy: -237.033 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.244 local terms energy: -93.466322 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -24.596 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -320.926881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.926881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.926881 (E_RNA) where: Base-Base interactions energy: -220.056 where: short stacking energy: -95.703 Base-Backbone interact. energy: -0.001 local terms energy: -100.869980 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -323.556577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.556577 (E_RNA) where: Base-Base interactions energy: -223.532 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.001 local terms energy: -100.023678 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -29.974 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -323.490026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.490026 (E_RNA) where: Base-Base interactions energy: -228.268 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.001 local terms energy: -95.221063 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -300.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.975508 (E_RNA) where: Base-Base interactions energy: -208.541 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.048 local terms energy: -92.386990 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -292.138396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.138396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138396 (E_RNA) where: Base-Base interactions energy: -201.913 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.866 local terms energy: -89.359906 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -25.620 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -287.764696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.764696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.764696 (E_RNA) where: Base-Base interactions energy: -201.255 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.089 local terms energy: -86.420166 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -293.274764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.274764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.274764 (E_RNA) where: Base-Base interactions energy: -211.820 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.331 local terms energy: -81.123952 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -102.214742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.214742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.214742 (E_RNA) where: Base-Base interactions energy: -39.830 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.047 local terms energy: -62.337758 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -6.291 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -205.076375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.076375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.076375 (E_RNA) where: Base-Base interactions energy: -138.864 where: short stacking energy: -54.954 Base-Backbone interact. energy: -0.241 local terms energy: -65.971290 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -327.631014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.631014 (E_RNA) where: Base-Base interactions energy: -226.056 where: short stacking energy: -90.252 Base-Backbone interact. energy: -1.209 local terms energy: -100.366062 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -315.902707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.902707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.902707 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -90.239 Base-Backbone interact. energy: -1.106 local terms energy: -100.908402 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -320.560540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.560540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.560540 (E_RNA) where: Base-Base interactions energy: -223.188 where: short stacking energy: -98.337 Base-Backbone interact. energy: -0.079 local terms energy: -97.294079 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -307.891811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.891811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.891811 (E_RNA) where: Base-Base interactions energy: -218.830 where: short stacking energy: -89.255 Base-Backbone interact. energy: -0.333 local terms energy: -88.729123 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -317.765407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.765407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.765407 (E_RNA) where: Base-Base interactions energy: -232.714 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.297 local terms energy: -84.754398 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -29.412 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -300.769228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.769228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.769228 (E_RNA) where: Base-Base interactions energy: -209.637 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.389 local terms energy: -90.742956 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -301.313415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.313415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313415 (E_RNA) where: Base-Base interactions energy: -199.332 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.099 local terms energy: -101.882310 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -271.777760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.777760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.777760 (E_RNA) where: Base-Base interactions energy: -195.168 where: short stacking energy: -87.529 Base-Backbone interact. energy: -2.152 local terms energy: -74.458262 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -100.510352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.510352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.510352 (E_RNA) where: Base-Base interactions energy: -45.965 where: short stacking energy: -22.631 Base-Backbone interact. energy: 0.739 local terms energy: -55.283959 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -9.741 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -235.597263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.597263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.597263 (E_RNA) where: Base-Base interactions energy: -157.055 where: short stacking energy: -58.055 Base-Backbone interact. energy: -0.084 local terms energy: -78.458197 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -331.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.699717 (E_RNA) where: Base-Base interactions energy: -224.825 where: short stacking energy: -99.456 Base-Backbone interact. energy: -0.013 local terms energy: -106.861814 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -326.602490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.602490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.602490 (E_RNA) where: Base-Base interactions energy: -229.045 where: short stacking energy: -97.591 Base-Backbone interact. energy: 0.426 local terms energy: -97.982879 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -26.054 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -329.490899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.490899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.490899 (E_RNA) where: Base-Base interactions energy: -231.764 where: short stacking energy: -100.828 Base-Backbone interact. energy: -0.248 local terms energy: -97.479532 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -30.446 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: 318 Temperature: 1.050000 Total energy: -320.178399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.178399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.178399 (E_RNA) where: Base-Base interactions energy: -225.651 where: short stacking energy: -102.073 Base-Backbone interact. energy: -0.762 local terms energy: -93.765863 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -317.039692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.039692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.039692 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -93.218 Base-Backbone interact. energy: 1.363 local terms energy: -92.533808 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -308.006253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.006253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.006253 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.111 local terms energy: -92.709086 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -281.660176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.660176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.660176 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.277 local terms energy: -82.019458 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -262.949541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.949541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.949541 (E_RNA) where: Base-Base interactions energy: -191.008 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.154 local terms energy: -71.787621 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -20.078 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: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -223.665773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.665773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.665773 (E_RNA) where: Base-Base interactions energy: -160.625 where: short stacking energy: -63.206 Base-Backbone interact. energy: 1.825 local terms energy: -64.865057 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -15.180 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -100.413230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.413230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.413230 (E_RNA) where: Base-Base interactions energy: -51.906 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.263 local terms energy: -48.243759 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -334.248488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.248488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.248488 (E_RNA) where: Base-Base interactions energy: -231.119 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.011 local terms energy: -103.118361 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -32.352 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -326.669897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.669897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.669897 (E_RNA) where: Base-Base interactions energy: -223.991 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.790 local terms energy: -101.888844 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -312.955917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.955917 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.007 local terms energy: -96.753055 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -320.520431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.520431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.520431 (E_RNA) where: Base-Base interactions energy: -226.158 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.018 local terms energy: -94.345304 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -28.102 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -310.302099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.302099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.302099 (E_RNA) where: Base-Base interactions energy: -221.997 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.701 local terms energy: -87.604189 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -304.765818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.765818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.765818 (E_RNA) where: Base-Base interactions energy: -211.937 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.169 local terms energy: -92.659983 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -300.095093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.095093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.095093 (E_RNA) where: Base-Base interactions energy: -214.384 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.312 local terms energy: -85.398974 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -229.955654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.955654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.955654 (E_RNA) where: Base-Base interactions energy: -158.920 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.255 local terms energy: -70.780603 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -13.612 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -187.468245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.468245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.468245 (E_RNA) where: Base-Base interactions energy: -121.259 where: short stacking energy: -59.627 Base-Backbone interact. energy: 0.513 local terms energy: -66.722621 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -9.583 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -91.085789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.085789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.085789 (E_RNA) where: Base-Base interactions energy: -33.074 where: short stacking energy: -25.917 Base-Backbone interact. energy: -0.274 local terms energy: -57.737010 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -328.516140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.516140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.516140 (E_RNA) where: Base-Base interactions energy: -223.943 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.023 local terms energy: -104.550567 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -32.299 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: 320 Temperature: 0.950000 Total energy: -328.379672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.379672 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.004 local terms energy: -100.024592 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -28.763 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -318.227137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.227137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.227137 (E_RNA) where: Base-Base interactions energy: -234.162 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.022 local terms energy: -84.042909 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -318.570821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.570821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.570821 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.118 local terms energy: -96.464394 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -312.393759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.393759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.393759 (E_RNA) where: Base-Base interactions energy: -219.709 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.031 local terms energy: -92.653391 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -289.106932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.106932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.106932 (E_RNA) where: Base-Base interactions energy: -204.989 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.245 local terms energy: -83.872849 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -249.780006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.780006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.780006 (E_RNA) where: Base-Base interactions energy: -171.647 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.638 local terms energy: -77.494298 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -11.790 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -303.538463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.538463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.538463 (E_RNA) where: Base-Base interactions energy: -210.872 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.007 local terms energy: -92.659459 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -202.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.627524 (E_RNA) where: Base-Base interactions energy: -125.693 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.212 local terms energy: -76.722348 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -105.958149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.958149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.958149 (E_RNA) where: Base-Base interactions energy: -39.178 where: short stacking energy: -35.651 Base-Backbone interact. energy: 0.625 local terms energy: -67.405617 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -326.823864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.823864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.823864 (E_RNA) where: Base-Base interactions energy: -223.911 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.017 local terms energy: -102.895572 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -328.272787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.272787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.272787 (E_RNA) where: Base-Base interactions energy: -225.905 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.829 local terms energy: -101.538969 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -326.945444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.945444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.945444 (E_RNA) where: Base-Base interactions energy: -227.620 where: short stacking energy: -97.883 Base-Backbone interact. energy: -1.347 local terms energy: -97.978507 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -25.737 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -323.576610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.576610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.576610 (E_RNA) where: Base-Base interactions energy: -227.053 where: short stacking energy: -96.645 Base-Backbone interact. energy: -0.014 local terms energy: -96.509226 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.193 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -311.002731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.002731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.002731 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -86.954 Base-Backbone interact. energy: -1.253 local terms energy: -102.353372 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -282.720922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.720922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.720922 (E_RNA) where: Base-Base interactions energy: -189.570 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.255 local terms energy: -92.896019 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -281.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.310849 (E_RNA) where: Base-Base interactions energy: -192.144 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.981 local terms energy: -88.185747 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -275.974192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.974192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.974192 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.171 local terms energy: -85.868660 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -184.899211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.899211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.899211 (E_RNA) where: Base-Base interactions energy: -110.979 where: short stacking energy: -48.959 Base-Backbone interact. energy: -0.486 local terms energy: -73.434652 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -145.903640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.903640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.903640 (E_RNA) where: Base-Base interactions energy: -97.279 where: short stacking energy: -41.184 Base-Backbone interact. energy: -0.551 local terms energy: -48.073962 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: 1.379 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -320.385580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.385580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.385580 (E_RNA) where: Base-Base interactions energy: -223.967 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.001 local terms energy: -96.417914 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -328.454116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.454116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.454116 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.023 local terms energy: -108.362176 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -324.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272630 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.028 local terms energy: -93.962579 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -317.732348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.732348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.732348 (E_RNA) where: Base-Base interactions energy: -224.060 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.004 local terms energy: -93.668676 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -26.841 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -307.887337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887337 (E_RNA) where: Base-Base interactions energy: -222.031 where: short stacking energy: -88.428 Base-Backbone interact. energy: -0.226 local terms energy: -85.630992 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -301.292205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292205 (E_RNA) where: Base-Base interactions energy: -208.704 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.008 local terms energy: -92.580116 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -262.583311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.583311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.583311 (E_RNA) where: Base-Base interactions energy: -186.378 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.412 local terms energy: -75.792696 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -282.430177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.430177 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.026 local terms energy: -81.799784 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -207.306145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.306145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.306145 (E_RNA) where: Base-Base interactions energy: -138.093 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.509 local terms energy: -68.704662 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -105.239874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.239874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.239874 (E_RNA) where: Base-Base interactions energy: -50.571 where: short stacking energy: -31.075 Base-Backbone interact. energy: 0.400 local terms energy: -55.068786 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -8.588 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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -313.354601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.354601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.354601 (E_RNA) where: Base-Base interactions energy: -213.890 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.161 local terms energy: -99.303377 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -319.713363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.713363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.713363 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -91.983 Base-Backbone interact. energy: -0.241 local terms energy: -96.460354 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.761 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: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -320.096026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.096026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.096026 (E_RNA) where: Base-Base interactions energy: -221.054 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.459 local terms energy: -98.583187 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -309.732022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.732022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.732022 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.325 local terms energy: -89.166993 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.018 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -322.163456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.163456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.163456 (E_RNA) where: Base-Base interactions energy: -229.602 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.689 local terms energy: -91.872886 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -301.144728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.144728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.144728 (E_RNA) where: Base-Base interactions energy: -208.411 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.038 local terms energy: -92.695735 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -20.974 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -273.091860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.091860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.091860 (E_RNA) where: Base-Base interactions energy: -187.336 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.041 local terms energy: -85.714283 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -23.612 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -286.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.542253 (E_RNA) where: Base-Base interactions energy: -202.252 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.227 local terms energy: -84.062909 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -208.376040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.376040 (E_RNA) where: Base-Base interactions energy: -139.082 where: short stacking energy: -62.488 Base-Backbone interact. energy: -1.163 local terms energy: -68.131438 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -8.506 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -99.795579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.795579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.795579 (E_RNA) where: Base-Base interactions energy: -36.368 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.102 local terms energy: -63.326016 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -5.331 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -322.496071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.496071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.496071 (E_RNA) where: Base-Base interactions energy: -229.452 where: short stacking energy: -91.601 Base-Backbone interact. energy: -0.064 local terms energy: -92.980346 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -324.155720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.155720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.155720 (E_RNA) where: Base-Base interactions energy: -222.295 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.201 local terms energy: -101.659645 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.013 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -316.534685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.534685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.534685 (E_RNA) where: Base-Base interactions energy: -219.432 where: short stacking energy: -88.693 Base-Backbone interact. energy: -0.514 local terms energy: -96.588339 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -314.505768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.505768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.505768 (E_RNA) where: Base-Base interactions energy: -216.775 where: short stacking energy: -93.695 Base-Backbone interact. energy: -0.293 local terms energy: -97.438199 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -310.427803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.427803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.427803 (E_RNA) where: Base-Base interactions energy: -220.289 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.313 local terms energy: -89.825147 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -23.210 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -300.068227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.068227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.068227 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -83.060 Base-Backbone interact. energy: -1.006 local terms energy: -92.515178 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -283.366653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.366653 (E_RNA) where: Base-Base interactions energy: -209.965 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.002 local terms energy: -73.400107 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -23.980 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -288.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.110582 (E_RNA) where: Base-Base interactions energy: -199.800 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.670 local terms energy: -87.640790 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -116.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.435451 (E_RNA) where: Base-Base interactions energy: -54.274 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.690 local terms energy: -61.470969 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -218.828594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.828594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.828594 (E_RNA) where: Base-Base interactions energy: -147.341 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.304 local terms energy: -71.183865 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -12.916 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -326.104091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.104091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.104091 (E_RNA) where: Base-Base interactions energy: -225.366 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.243 local terms energy: -100.494967 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -326.730432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.730432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.730432 (E_RNA) where: Base-Base interactions energy: -231.314 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.987 local terms energy: -94.430200 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -314.444016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.444016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444016 (E_RNA) where: Base-Base interactions energy: -213.213 where: short stacking energy: -82.142 Base-Backbone interact. energy: -0.151 local terms energy: -101.080423 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -315.759836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.759836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.759836 (E_RNA) where: Base-Base interactions energy: -219.574 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.006 local terms energy: -96.179312 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -308.878889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.878889 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.283 local terms energy: -88.757008 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -302.338200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.338200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.338200 (E_RNA) where: Base-Base interactions energy: -214.650 where: short stacking energy: -89.359 Base-Backbone interact. energy: -0.012 local terms energy: -87.676820 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -281.217043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217043 (E_RNA) where: Base-Base interactions energy: -188.029 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.583 local terms energy: -92.605565 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -282.782512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.782512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.782512 (E_RNA) where: Base-Base interactions energy: -204.860 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.072 local terms energy: -77.850790 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -106.561831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.561831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.561831 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -38.315 Base-Backbone interact. energy: -0.259 local terms energy: -66.085262 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -195.164966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.164966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.164966 (E_RNA) where: Base-Base interactions energy: -127.617 where: short stacking energy: -56.962 Base-Backbone interact. energy: 0.177 local terms energy: -67.724886 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -6.216 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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -333.665326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.665326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.665326 (E_RNA) where: Base-Base interactions energy: -235.431 where: short stacking energy: -87.803 Base-Backbone interact. energy: -0.157 local terms energy: -98.077794 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -24.439 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -327.068674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068674 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -96.519 Base-Backbone interact. energy: -0.078 local terms energy: -102.605599 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -330.956651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.956651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.956651 (E_RNA) where: Base-Base interactions energy: -223.691 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.002 local terms energy: -107.264309 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -27.938 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: 326 Temperature: 1.050000 Total energy: -317.434593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.434593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.434593 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.435 local terms energy: -91.430117 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -314.266083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.266083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.266083 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.034 local terms energy: -90.174834 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -308.314158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.314158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.314158 (E_RNA) where: Base-Base interactions energy: -215.776 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.867 local terms energy: -91.671063 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -289.674682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.674682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674682 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.120 local terms energy: -91.074195 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -24.896 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -245.335407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.335407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.335407 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.579 local terms energy: -66.599323 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -1.281 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -241.959563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.959563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.959563 (E_RNA) where: Base-Base interactions energy: -163.265 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.011 local terms energy: -78.683621 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -91.121076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.121076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.121076 (E_RNA) where: Base-Base interactions energy: -31.102 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.334 local terms energy: -59.685460 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -2.862 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: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -341.560643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.560643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.560643 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.528 local terms energy: -99.574508 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.645 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -330.763855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.763855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.763855 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.347 local terms energy: -100.079417 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -28.845 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -327.800478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.800478 (E_RNA) where: Base-Base interactions energy: -233.904 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.118 local terms energy: -93.778313 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -23.074 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -324.254946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.254946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.254946 (E_RNA) where: Base-Base interactions energy: -225.855 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.293 local terms energy: -98.106117 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -24.683 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: 327 Temperature: 1.100000 Total energy: -294.645387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.645387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.645387 (E_RNA) where: Base-Base interactions energy: -209.318 where: short stacking energy: -85.659 Base-Backbone interact. energy: -0.005 local terms energy: -85.322622 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -24.134 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -299.500632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.500632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.500632 (E_RNA) where: Base-Base interactions energy: -212.051 where: short stacking energy: -95.057 Base-Backbone interact. energy: 0.705 local terms energy: -88.154055 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -292.288949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.288949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288949 (E_RNA) where: Base-Base interactions energy: -198.803 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.010 local terms energy: -93.475854 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -14.603 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -292.619272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.619272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.619272 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.756 local terms energy: -91.228009 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -24.081 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -218.930390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.930390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.930390 (E_RNA) where: Base-Base interactions energy: -156.545 where: short stacking energy: -66.472 Base-Backbone interact. energy: -0.635 local terms energy: -61.751149 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -4.469 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -87.083407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.083407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.083407 (E_RNA) where: Base-Base interactions energy: -33.467 where: short stacking energy: -32.113 Base-Backbone interact. energy: -0.507 local terms energy: -53.109422 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -327.578187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.578187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578187 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.001 local terms energy: -103.557834 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -335.006616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.006616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.006616 (E_RNA) where: Base-Base interactions energy: -237.463 where: short stacking energy: -89.622 Base-Backbone interact. energy: 0.030 local terms energy: -97.573829 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -324.428281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.428281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.428281 (E_RNA) where: Base-Base interactions energy: -225.746 where: short stacking energy: -84.363 Base-Backbone interact. energy: -0.206 local terms energy: -98.475949 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -322.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.967461 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.491 local terms energy: -89.840854 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -15.785 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -308.262684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.262684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.262684 (E_RNA) where: Base-Base interactions energy: -221.921 where: short stacking energy: -93.537 Base-Backbone interact. energy: -0.133 local terms energy: -86.208365 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -296.012979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.012979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.012979 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.100 local terms energy: -87.071189 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -300.464794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.464794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.464794 (E_RNA) where: Base-Base interactions energy: -215.855 where: short stacking energy: -86.214 Base-Backbone interact. energy: -0.234 local terms energy: -84.376481 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -280.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970163 (E_RNA) where: Base-Base interactions energy: -202.150 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.123 local terms energy: -78.697170 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -223.491272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.491272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.491272 (E_RNA) where: Base-Base interactions energy: -151.473 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.071 local terms energy: -71.947366 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -9.686 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: 328 Temperature: 1.350000 Total energy: -92.034425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.034425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.034425 (E_RNA) where: Base-Base interactions energy: -32.820 where: short stacking energy: -30.354 Base-Backbone interact. energy: -0.529 local terms energy: -58.685503 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -329.010892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.010892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.010892 (E_RNA) where: Base-Base interactions energy: -227.975 where: short stacking energy: -95.217 Base-Backbone interact. energy: -0.380 local terms energy: -100.656126 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -333.873351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.873351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.873351 (E_RNA) where: Base-Base interactions energy: -232.011 where: short stacking energy: -94.421 Base-Backbone interact. energy: -0.501 local terms energy: -101.361079 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -317.489002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.489002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.489002 (E_RNA) where: Base-Base interactions energy: -223.174 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.102 local terms energy: -94.213133 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -310.175437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.175437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.175437 (E_RNA) where: Base-Base interactions energy: -214.371 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.114 local terms energy: -95.691165 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -310.714073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.714073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.714073 (E_RNA) where: Base-Base interactions energy: -220.658 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.025 local terms energy: -90.030713 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -24.221 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -307.486655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.486655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.486655 (E_RNA) where: Base-Base interactions energy: -217.417 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.007 local terms energy: -90.062269 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -28.148 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -292.869385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.869385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.869385 (E_RNA) where: Base-Base interactions energy: -209.551 where: short stacking energy: -83.018 Base-Backbone interact. energy: -0.159 local terms energy: -83.159829 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -293.574707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.574707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.574707 (E_RNA) where: Base-Base interactions energy: -207.088 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.103 local terms energy: -86.383628 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -25.556 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -228.091550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.091550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.091550 (E_RNA) where: Base-Base interactions energy: -159.460 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.372 local terms energy: -68.259330 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -13.992 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -92.283264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.283264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.283264 (E_RNA) where: Base-Base interactions energy: -37.154 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.122 local terms energy: -55.007824 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -333.999355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.999355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.999355 (E_RNA) where: Base-Base interactions energy: -234.341 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.001 local terms energy: -99.657098 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -321.769633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.769633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.769633 (E_RNA) where: Base-Base interactions energy: -222.159 where: short stacking energy: -85.719 Base-Backbone interact. energy: -0.498 local terms energy: -99.112987 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -21.939 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: 330 Temperature: 1.000000 Total energy: -311.571434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.571434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.571434 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.816 local terms energy: -92.014516 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -317.520311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.520311 (E_RNA) where: Base-Base interactions energy: -211.365 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.043 local terms energy: -106.112438 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -29.722 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -320.859249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.859249 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.390 local terms energy: -93.755010 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -320.560401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.560401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.560401 (E_RNA) where: Base-Base interactions energy: -216.796 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.265 local terms energy: -103.499359 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -308.344661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.344661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.344661 (E_RNA) where: Base-Base interactions energy: -210.262 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.171 local terms energy: -97.911452 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -26.927 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -276.388291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.388291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.388291 (E_RNA) where: Base-Base interactions energy: -192.896 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.046 local terms energy: -83.446241 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -20.042 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -274.129980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.129980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.129980 (E_RNA) where: Base-Base interactions energy: -193.124 where: short stacking energy: -84.927 Base-Backbone interact. energy: 0.307 local terms energy: -81.312561 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -100.030465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030465 (E_RNA) where: Base-Base interactions energy: -41.570 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.194 local terms energy: -58.266699 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -333.965581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.965581 (E_RNA) where: Base-Base interactions energy: -234.783 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.005 local terms energy: -99.176815 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -27.655 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -316.860157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.860157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.860157 (E_RNA) where: Base-Base interactions energy: -222.849 where: short stacking energy: -82.963 Base-Backbone interact. energy: -1.737 local terms energy: -92.274606 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -321.339580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.339580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.339580 (E_RNA) where: Base-Base interactions energy: -220.396 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.039 local terms energy: -100.905081 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -26.412 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -305.505641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.505641 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -87.914 Base-Backbone interact. energy: -0.009 local terms energy: -96.300902 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -303.496857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.496857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.496857 (E_RNA) where: Base-Base interactions energy: -213.137 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.006 local terms energy: -90.353747 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -301.355051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.355051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.355051 (E_RNA) where: Base-Base interactions energy: -210.494 where: short stacking energy: -92.389 Base-Backbone interact. energy: -0.003 local terms energy: -90.857775 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -28.604 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -292.782428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.782428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.782428 (E_RNA) where: Base-Base interactions energy: -201.074 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.302 local terms energy: -91.406657 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -286.657950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.657950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.657950 (E_RNA) where: Base-Base interactions energy: -202.858 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.637 local terms energy: -83.162331 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -23.284 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -276.105451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.105451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105451 (E_RNA) where: Base-Base interactions energy: -192.165 where: short stacking energy: -81.522 Base-Backbone interact. energy: -0.045 local terms energy: -83.895561 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -21.914 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -93.758683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.758683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.758683 (E_RNA) where: Base-Base interactions energy: -30.215 where: short stacking energy: -30.044 Base-Backbone interact. energy: -0.155 local terms energy: -63.389031 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -321.974753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.974753 (E_RNA) where: Base-Base interactions energy: -228.050 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.402 local terms energy: -93.522565 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -21.597 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -329.242817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.242817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.242817 (E_RNA) where: Base-Base interactions energy: -232.305 where: short stacking energy: -98.295 Base-Backbone interact. energy: -0.475 local terms energy: -96.462653 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -330.301065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.301065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301065 (E_RNA) where: Base-Base interactions energy: -234.474 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.437 local terms energy: -95.389916 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -313.952486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.952486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.952486 (E_RNA) where: Base-Base interactions energy: -218.059 where: short stacking energy: -92.451 Base-Backbone interact. energy: -0.078 local terms energy: -95.815467 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -293.104834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.104834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.104834 (E_RNA) where: Base-Base interactions energy: -210.753 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.188 local terms energy: -82.163409 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -306.313587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.313587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.313587 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -86.756 Base-Backbone interact. energy: 2.001 local terms energy: -95.693444 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -297.379033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.379033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.379033 (E_RNA) where: Base-Base interactions energy: -204.665 where: short stacking energy: -88.069 Base-Backbone interact. energy: 0.103 local terms energy: -92.817461 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -26.355 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -293.286052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.286052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.286052 (E_RNA) where: Base-Base interactions energy: -209.204 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.175 local terms energy: -83.906940 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -279.364605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.364605 (E_RNA) where: Base-Base interactions energy: -198.069 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.102 local terms energy: -81.193528 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -95.284964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.284964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.284964 (E_RNA) where: Base-Base interactions energy: -34.328 where: short stacking energy: -24.209 Base-Backbone interact. energy: -0.481 local terms energy: -60.476354 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: 6.156 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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -326.172900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.172900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.172900 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.179 local terms energy: -101.220453 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -25.353 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -328.572314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.572314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.572314 (E_RNA) where: Base-Base interactions energy: -235.385 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.376 local terms energy: -92.811270 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -322.619950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.619950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.619950 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.264 local terms energy: -87.716622 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -11.051 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -317.707472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.707472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.707472 (E_RNA) where: Base-Base interactions energy: -218.669 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.008 local terms energy: -99.030897 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -28.468 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -318.931618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.931618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.931618 (E_RNA) where: Base-Base interactions energy: -217.230 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.002 local terms energy: -101.700217 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -289.920450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.920450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.920450 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.180 local terms energy: -87.669432 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -296.437383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.437383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.437383 (E_RNA) where: Base-Base interactions energy: -210.056 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.141 local terms energy: -86.239491 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -262.862504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.862504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.862504 (E_RNA) where: Base-Base interactions energy: -175.812 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.130 local terms energy: -86.920159 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -17.015 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -267.403734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.403734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.403734 (E_RNA) where: Base-Base interactions energy: -185.134 where: short stacking energy: -77.731 Base-Backbone interact. energy: -0.209 local terms energy: -82.060819 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -88.285753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.285753 (E_RNA) where: Base-Base interactions energy: -26.605 where: short stacking energy: -26.605 Base-Backbone interact. energy: 0.551 local terms energy: -62.231980 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -326.551435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.551435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.551435 (E_RNA) where: Base-Base interactions energy: -222.759 where: short stacking energy: -90.077 Base-Backbone interact. energy: -0.065 local terms energy: -103.727376 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -315.777531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.777531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.777531 (E_RNA) where: Base-Base interactions energy: -217.883 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.050 local terms energy: -97.844398 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -25.304 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -325.198649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.198649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.198649 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.003 local terms energy: -94.660249 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -310.117752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.117752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.117752 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -85.738 Base-Backbone interact. energy: -0.008 local terms energy: -93.500697 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -306.868253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.868253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.868253 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.209 local terms energy: -91.151900 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -24.555 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: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -314.399938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.399938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.399938 (E_RNA) where: Base-Base interactions energy: -212.124 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.297 local terms energy: -101.978996 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -284.388260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.388260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.388260 (E_RNA) where: Base-Base interactions energy: -209.250 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.823 local terms energy: -74.315256 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -9.457 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -20.687 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -280.234226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.234226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.234226 (E_RNA) where: Base-Base interactions energy: -200.381 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.061 local terms energy: -79.792561 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -259.024491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.024491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.024491 (E_RNA) where: Base-Base interactions energy: -173.552 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.741 local terms energy: -84.731274 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -121.823603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.823603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.823603 (E_RNA) where: Base-Base interactions energy: -56.880 where: short stacking energy: -28.715 Base-Backbone interact. energy: 0.018 local terms energy: -64.961592 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -325.682160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.682160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.682160 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.303 local terms energy: -97.780220 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -328.835294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.835294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.835294 (E_RNA) where: Base-Base interactions energy: -221.104 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.248 local terms energy: -107.484109 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -314.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047411 (E_RNA) where: Base-Base interactions energy: -220.352 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.045 local terms energy: -93.651230 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -26.460 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -322.560852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.560852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560852 (E_RNA) where: Base-Base interactions energy: -225.834 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.394 local terms energy: -96.333187 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -21.729 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -304.117941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.117941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.117941 (E_RNA) where: Base-Base interactions energy: -219.975 where: short stacking energy: -81.454 Base-Backbone interact. energy: -0.031 local terms energy: -84.111283 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -299.580271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.580271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.580271 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.100 local terms energy: -86.828384 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -297.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.873724 (E_RNA) where: Base-Base interactions energy: -209.719 where: short stacking energy: -79.168 Base-Backbone interact. energy: -0.006 local terms energy: -88.149553 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -280.810008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810008 (E_RNA) where: Base-Base interactions energy: -191.326 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.448 local terms energy: -89.035718 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -285.194917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.194917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.194917 (E_RNA) where: Base-Base interactions energy: -197.518 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.323 local terms energy: -87.353928 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -93.951933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951933 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -37.582 Base-Backbone interact. energy: 0.648 local terms energy: -52.216659 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -323.896663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.896663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.896663 (E_RNA) where: Base-Base interactions energy: -226.731 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.015 local terms energy: -97.150421 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -326.226404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.226404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.226404 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.104 local terms energy: -95.610341 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -24.615 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -314.464269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.464269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.464269 (E_RNA) where: Base-Base interactions energy: -227.170 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.566 local terms energy: -86.728200 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -301.249825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.249825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.249825 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.089 local terms energy: -93.312176 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -298.269676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.269676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.269676 (E_RNA) where: Base-Base interactions energy: -208.772 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.847 local terms energy: -88.650783 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -299.978740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.978740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.978740 (E_RNA) where: Base-Base interactions energy: -211.857 where: short stacking energy: -79.825 Base-Backbone interact. energy: -0.186 local terms energy: -87.935681 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.886 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -279.247620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.247620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.247620 (E_RNA) where: Base-Base interactions energy: -190.817 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.313 local terms energy: -88.117533 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -280.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.989784 (E_RNA) where: Base-Base interactions energy: -192.598 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.132 local terms energy: -88.259124 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -275.015544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.015544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.015544 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -78.423 Base-Backbone interact. energy: -1.797 local terms energy: -83.366932 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -98.856072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.856072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.856072 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -36.663 Base-Backbone interact. energy: -0.003 local terms energy: -62.190290 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -323.292218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.292218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.292218 (E_RNA) where: Base-Base interactions energy: -218.261 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.044 local terms energy: -104.986817 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -329.061617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.061617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.061617 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.007 local terms energy: -107.521673 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -321.971916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.971916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.971916 (E_RNA) where: Base-Base interactions energy: -221.845 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.256 local terms energy: -99.871551 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -303.978333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.978333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.978333 (E_RNA) where: Base-Base interactions energy: -215.159 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.206 local terms energy: -88.612966 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -301.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.733006 (E_RNA) where: Base-Base interactions energy: -216.899 where: short stacking energy: -91.248 Base-Backbone interact. energy: -1.195 local terms energy: -83.638413 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -27.957 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -302.753884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.753884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.753884 (E_RNA) where: Base-Base interactions energy: -213.454 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.195 local terms energy: -89.104568 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -287.752546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.752546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.752546 (E_RNA) where: Base-Base interactions energy: -205.179 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.048 local terms energy: -82.525847 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -294.761622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.761622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.761622 (E_RNA) where: Base-Base interactions energy: -204.793 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.024 local terms energy: -89.945195 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -249.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.819682 (E_RNA) where: Base-Base interactions energy: -179.538 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.188 local terms energy: -70.094336 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -13.057 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -95.024953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.024953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.024953 (E_RNA) where: Base-Base interactions energy: -33.191 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.120 local terms energy: -61.714571 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -326.123407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.123407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.123407 (E_RNA) where: Base-Base interactions energy: -225.483 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.001 local terms energy: -100.640063 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -317.603104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.603104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.603104 (E_RNA) where: Base-Base interactions energy: -225.551 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.546 local terms energy: -91.506019 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -26.372 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -316.181899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.181899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.181899 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -90.556 Base-Backbone interact. energy: -0.194 local terms energy: -92.290266 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -25.289 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -302.924942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.924942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.924942 (E_RNA) where: Base-Base interactions energy: -203.451 where: short stacking energy: -81.334 Base-Backbone interact. energy: -0.250 local terms energy: -99.223844 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -317.244389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.244389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.244389 (E_RNA) where: Base-Base interactions energy: -209.537 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.135 local terms energy: -107.571439 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -26.088 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -302.808277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.808277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.808277 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.102 local terms energy: -92.315070 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -304.309674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.309674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.309674 (E_RNA) where: Base-Base interactions energy: -216.638 where: short stacking energy: -82.606 Base-Backbone interact. energy: 0.218 local terms energy: -87.889843 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -294.270061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.270061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.270061 (E_RNA) where: Base-Base interactions energy: -210.413 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.006 local terms energy: -83.850989 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -25.956 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: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -274.198337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.198337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.198337 (E_RNA) where: Base-Base interactions energy: -194.071 where: short stacking energy: -75.735 Base-Backbone interact. energy: 0.153 local terms energy: -80.280329 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -8.542 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -99.014127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.014127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.014127 (E_RNA) where: Base-Base interactions energy: -38.540 where: short stacking energy: -37.475 Base-Backbone interact. energy: -1.112 local terms energy: -59.362781 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -8.495 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: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -339.545857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.545857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.545857 (E_RNA) where: Base-Base interactions energy: -231.830 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.011 local terms energy: -107.705726 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.596 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -326.686799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.686799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.686799 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.060 local terms energy: -97.460497 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -24.232 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: 339 Temperature: 1.000000 Total energy: -325.464442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.464442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.464442 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.004 local terms energy: -103.662484 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -27.142 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -315.663257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.663257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.663257 (E_RNA) where: Base-Base interactions energy: -217.978 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.010 local terms energy: -97.675294 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -29.188 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -307.508548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.508548 (E_RNA) where: Base-Base interactions energy: -218.347 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.269 local terms energy: -88.892490 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -308.105924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.105924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.105924 (E_RNA) where: Base-Base interactions energy: -213.908 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.007 local terms energy: -94.190560 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -297.878462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.878462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.878462 (E_RNA) where: Base-Base interactions energy: -211.547 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.072 local terms energy: -86.260145 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -264.497714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.497714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.497714 (E_RNA) where: Base-Base interactions energy: -180.754 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.289 local terms energy: -83.455095 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -16.534 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -272.958881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958881 (E_RNA) where: Base-Base interactions energy: -189.808 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.085 local terms energy: -83.065997 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -21.186 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: 339 Temperature: 1.350000 Total energy: -88.412908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.412908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.412908 (E_RNA) where: Base-Base interactions energy: -25.012 where: short stacking energy: -25.312 Base-Backbone interact. energy: -0.315 local terms energy: -63.086146 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -332.634736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634736 (E_RNA) where: Base-Base interactions energy: -230.706 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.188 local terms energy: -101.740986 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -323.852157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.852157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.852157 (E_RNA) where: Base-Base interactions energy: -226.077 where: short stacking energy: -83.334 Base-Backbone interact. energy: -1.170 local terms energy: -96.605367 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -316.980593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.980593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.980593 (E_RNA) where: Base-Base interactions energy: -214.194 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.354 local terms energy: -102.432573 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -26.306 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -312.982338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.982338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.982338 (E_RNA) where: Base-Base interactions energy: -219.826 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.280 local terms energy: -92.876237 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -24.876 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -312.624729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.624729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.624729 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.001 local terms energy: -94.342153 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -16.460 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: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -305.082311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.082311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.082311 (E_RNA) where: Base-Base interactions energy: -208.090 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.043 local terms energy: -96.949757 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -303.074999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.074999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.074999 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.017 local terms energy: -93.377662 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -293.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.387690 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.062 local terms energy: -89.804406 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -285.286946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.286946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.286946 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -79.679 Base-Backbone interact. energy: -0.171 local terms energy: -85.194095 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -102.310649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.310649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.310649 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.264 local terms energy: -65.330441 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -327.657627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.657627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.657627 (E_RNA) where: Base-Base interactions energy: -218.494 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.413 local terms energy: -108.750258 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -28.610 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: 341 Temperature: 0.950000 Total energy: -327.682437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.682437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682437 (E_RNA) where: Base-Base interactions energy: -230.930 where: short stacking energy: -93.116 Base-Backbone interact. energy: -1.752 local terms energy: -95.000527 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -321.789205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.789205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.789205 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.048 local terms energy: -91.374952 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -23.083 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -298.122798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.122798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.122798 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.104 local terms energy: -86.352700 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -300.558172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.558172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558172 (E_RNA) where: Base-Base interactions energy: -212.412 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.540 local terms energy: -87.606136 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -309.103293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.103293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.103293 (E_RNA) where: Base-Base interactions energy: -209.512 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.020 local terms energy: -99.571088 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -284.878404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.878404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.878404 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.087 local terms energy: -85.207202 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -19.141 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -297.489357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.489357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.489357 (E_RNA) where: Base-Base interactions energy: -212.416 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.030 local terms energy: -85.042665 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -21.252 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -268.482488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.482488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.482488 (E_RNA) where: Base-Base interactions energy: -194.331 where: short stacking energy: -78.009 Base-Backbone interact. energy: 0.657 local terms energy: -74.808255 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -19.194 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -94.671560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.671560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.671560 (E_RNA) where: Base-Base interactions energy: -36.683 where: short stacking energy: -29.898 Base-Backbone interact. energy: 0.061 local terms energy: -58.050167 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -0.232 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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -326.972003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.972003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.972003 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -87.792 Base-Backbone interact. energy: -1.102 local terms energy: -92.008339 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -26.430 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: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -325.836171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.836171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.836171 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.289 local terms energy: -95.949755 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -23.303 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -321.168120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.168120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.168120 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.115 local terms energy: -95.196264 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -25.191 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -308.676746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.676746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.676746 (E_RNA) where: Base-Base interactions energy: -209.396 where: short stacking energy: -87.810 Base-Backbone interact. energy: -0.045 local terms energy: -99.235502 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -24.312 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -308.565071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.565071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.565071 (E_RNA) where: Base-Base interactions energy: -211.612 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.055 local terms energy: -96.898030 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -308.687889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.687889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.687889 (E_RNA) where: Base-Base interactions energy: -217.236 where: short stacking energy: -97.114 Base-Backbone interact. energy: -0.015 local terms energy: -91.436813 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -25.973 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -294.934227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.934227 (E_RNA) where: Base-Base interactions energy: -192.113 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.175 local terms energy: -102.647123 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -24.085 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -290.839026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.839026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.839026 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -85.992 Base-Backbone interact. energy: -0.230 local terms energy: -88.759964 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -274.811852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.811852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.811852 (E_RNA) where: Base-Base interactions energy: -189.256 where: short stacking energy: -84.367 Base-Backbone interact. energy: -0.286 local terms energy: -85.269434 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -98.489083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.489083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.489083 (E_RNA) where: Base-Base interactions energy: -33.151 where: short stacking energy: -31.349 Base-Backbone interact. energy: -0.178 local terms energy: -65.159852 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -331.688931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.688931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.688931 (E_RNA) where: Base-Base interactions energy: -229.936 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.001 local terms energy: -101.751116 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -321.698459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.698459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.698459 (E_RNA) where: Base-Base interactions energy: -228.571 where: short stacking energy: -97.359 Base-Backbone interact. energy: -0.010 local terms energy: -93.116870 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -321.489498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.489498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.489498 (E_RNA) where: Base-Base interactions energy: -227.071 where: short stacking energy: -96.587 Base-Backbone interact. energy: 0.271 local terms energy: -94.689234 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -30.311 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: 343 Temperature: 1.050000 Total energy: -303.952577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.952577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952577 (E_RNA) where: Base-Base interactions energy: -210.493 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.090 local terms energy: -93.369600 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -26.662 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -299.714560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.714560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.714560 (E_RNA) where: Base-Base interactions energy: -205.669 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.104 local terms energy: -93.941650 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -297.094994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.094994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.094994 (E_RNA) where: Base-Base interactions energy: -206.816 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.057 local terms energy: -90.221858 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -26.029 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -272.971015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.971015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.971015 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -81.376 Base-Backbone interact. energy: 0.104 local terms energy: -76.886498 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -282.774856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.774856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.774856 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.189 local terms energy: -85.829597 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -21.103 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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -282.354447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.354447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.354447 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -84.181 Base-Backbone interact. energy: -1.173 local terms energy: -82.522151 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -91.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.702102 (E_RNA) where: Base-Base interactions energy: -39.487 where: short stacking energy: -36.290 Base-Backbone interact. energy: -0.296 local terms energy: -51.919173 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -333.647684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.647684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.647684 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.000 local terms energy: -107.833216 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -331.319552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.319552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319552 (E_RNA) where: Base-Base interactions energy: -233.406 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.094 local terms energy: -97.819564 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -12.894 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -326.071066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.071066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.071066 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.086 local terms energy: -99.017935 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -26.165 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: 344 Temperature: 1.050000 Total energy: -313.369761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.369761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.369761 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -87.507 Base-Backbone interact. energy: -0.007 local terms energy: -97.271256 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -311.230868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.230868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.230868 (E_RNA) where: Base-Base interactions energy: -221.461 where: short stacking energy: -93.179 Base-Backbone interact. energy: -0.012 local terms energy: -89.757518 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -25.745 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -304.690549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.690549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.690549 (E_RNA) where: Base-Base interactions energy: -211.681 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.002 local terms energy: -93.006791 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -294.189380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.189380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.189380 (E_RNA) where: Base-Base interactions energy: -201.468 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.605 local terms energy: -92.116308 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -278.530698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.530698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.530698 (E_RNA) where: Base-Base interactions energy: -191.992 where: short stacking energy: -87.321 Base-Backbone interact. energy: 0.309 local terms energy: -86.847657 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -226.273047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.273047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.273047 (E_RNA) where: Base-Base interactions energy: -150.714 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.099 local terms energy: -75.459932 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -88.887078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.887078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.887078 (E_RNA) where: Base-Base interactions energy: -32.571 where: short stacking energy: -27.984 Base-Backbone interact. energy: 0.164 local terms energy: -56.480296 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -6.282 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -336.790610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.790610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.790610 (E_RNA) where: Base-Base interactions energy: -231.003 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.010 local terms energy: -105.777530 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -29.381 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -325.866502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.866502 (E_RNA) where: Base-Base interactions energy: -223.037 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.079 local terms energy: -102.750600 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -28.565 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -316.528685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.528685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.528685 (E_RNA) where: Base-Base interactions energy: -219.051 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.059 local terms energy: -97.419424 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -23.947 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: 345 Temperature: 1.050000 Total energy: -313.443723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.443723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.443723 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -88.744 Base-Backbone interact. energy: -0.028 local terms energy: -93.664241 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.063 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -303.714796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.714796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.714796 (E_RNA) where: Base-Base interactions energy: -217.700 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.270 local terms energy: -85.744581 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -302.932738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.932738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.932738 (E_RNA) where: Base-Base interactions energy: -219.344 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.303 local terms energy: -83.286346 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -303.248747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.248747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.248747 (E_RNA) where: Base-Base interactions energy: -208.789 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.188 local terms energy: -94.271959 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -282.403922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.403922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.403922 (E_RNA) where: Base-Base interactions energy: -205.891 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.040 local terms energy: -76.473512 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -224.294650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.294650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.294650 (E_RNA) where: Base-Base interactions energy: -142.977 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.284 local terms energy: -81.033307 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.013 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -87.557410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.557410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.557410 (E_RNA) where: Base-Base interactions energy: -32.282 where: short stacking energy: -25.164 Base-Backbone interact. energy: 0.395 local terms energy: -55.670336 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -333.001437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001437 (E_RNA) where: Base-Base interactions energy: -231.387 where: short stacking energy: -101.123 Base-Backbone interact. energy: -0.534 local terms energy: -101.080630 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -26.026 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -325.397187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.397187 (E_RNA) where: Base-Base interactions energy: -227.694 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.175 local terms energy: -97.528108 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -29.027 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -324.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.733249 (E_RNA) where: Base-Base interactions energy: -222.584 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.442 local terms energy: -101.707681 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -27.807 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -313.864649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.864649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.864649 (E_RNA) where: Base-Base interactions energy: -214.662 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.011 local terms energy: -99.190872 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -303.271750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.271750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.271750 (E_RNA) where: Base-Base interactions energy: -209.882 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.304 local terms energy: -93.085330 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -295.706660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.706660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.706660 (E_RNA) where: Base-Base interactions energy: -204.373 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.002 local terms energy: -91.332241 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -279.186506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.186506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.186506 (E_RNA) where: Base-Base interactions energy: -189.111 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.243 local terms energy: -89.833258 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -241.251334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.251334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.251334 (E_RNA) where: Base-Base interactions energy: -167.299 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.791 local terms energy: -73.161678 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -15.127 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -257.979113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.979113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.979113 (E_RNA) where: Base-Base interactions energy: -178.532 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.382 local terms energy: -79.064972 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -20.490 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: 346 Temperature: 1.350000 Total energy: -102.487171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.487171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.487171 (E_RNA) where: Base-Base interactions energy: -45.658 where: short stacking energy: -31.050 Base-Backbone interact. energy: -0.262 local terms energy: -56.566705 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -332.679955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.679955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.679955 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.023 local terms energy: -104.849396 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -318.118736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.118736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.118736 (E_RNA) where: Base-Base interactions energy: -213.193 where: short stacking energy: -92.082 Base-Backbone interact. energy: -0.015 local terms energy: -104.910918 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -314.547406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.547406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547406 (E_RNA) where: Base-Base interactions energy: -219.312 where: short stacking energy: -85.347 Base-Backbone interact. energy: -0.254 local terms energy: -94.981163 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -317.830218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.830218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.830218 (E_RNA) where: Base-Base interactions energy: -217.526 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.027 local terms energy: -100.277224 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -309.910055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.910055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.910055 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.038 local terms energy: -88.378189 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -26.737 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -281.665282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.665282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.665282 (E_RNA) where: Base-Base interactions energy: -194.392 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.834 local terms energy: -86.439243 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -287.265463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.265463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.265463 (E_RNA) where: Base-Base interactions energy: -197.518 where: short stacking energy: -80.676 Base-Backbone interact. energy: -0.252 local terms energy: -89.495752 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -23.527 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -261.635357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.635357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.635357 (E_RNA) where: Base-Base interactions energy: -183.842 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.959 local terms energy: -76.833915 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -219.259640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.259640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.259640 (E_RNA) where: Base-Base interactions energy: -147.114 where: short stacking energy: -60.971 Base-Backbone interact. energy: -1.046 local terms energy: -71.099559 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -101.714268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.714268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.714268 (E_RNA) where: Base-Base interactions energy: -42.199 where: short stacking energy: -34.131 Base-Backbone interact. energy: -0.279 local terms energy: -59.236334 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -5.245 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: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -330.986289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.986289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.986289 (E_RNA) where: Base-Base interactions energy: -234.252 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.002 local terms energy: -96.731824 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -324.337916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.337916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.337916 (E_RNA) where: Base-Base interactions energy: -228.058 where: short stacking energy: -97.191 Base-Backbone interact. energy: -0.004 local terms energy: -96.276463 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -28.750 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -313.145863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.145863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.145863 (E_RNA) where: Base-Base interactions energy: -222.866 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.021 local terms energy: -90.258628 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -22.910 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -315.958930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.958930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.958930 (E_RNA) where: Base-Base interactions energy: -228.326 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.067 local terms energy: -87.565393 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -304.172063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.172063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.172063 (E_RNA) where: Base-Base interactions energy: -219.597 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.042 local terms energy: -84.532714 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -310.274534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.274534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.274534 (E_RNA) where: Base-Base interactions energy: -222.960 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.293 local terms energy: -87.021390 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -285.661601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.661601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.661601 (E_RNA) where: Base-Base interactions energy: -190.203 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.215 local terms energy: -95.243710 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.011 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -274.429919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.429919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.429919 (E_RNA) where: Base-Base interactions energy: -188.117 where: short stacking energy: -77.618 Base-Backbone interact. energy: -0.159 local terms energy: -86.154262 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -22.815 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -234.847622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.847622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.847622 (E_RNA) where: Base-Base interactions energy: -159.447 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.474 local terms energy: -74.926179 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -111.168160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.168160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.168160 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -38.138 Base-Backbone interact. energy: -0.972 local terms energy: -57.085283 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -331.811493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.811493 (E_RNA) where: Base-Base interactions energy: -229.863 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.290 local terms energy: -101.659107 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -320.526697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.526697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.526697 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.172 local terms energy: -96.044890 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -24.488 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: 349 Temperature: 1.000000 Total energy: -320.474069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.474069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.474069 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.293 local terms energy: -97.059194 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -315.129432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.129432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.129432 (E_RNA) where: Base-Base interactions energy: -225.227 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.011 local terms energy: -89.891258 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -282.826737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.826737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.826737 (E_RNA) where: Base-Base interactions energy: -195.609 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.152 local terms energy: -87.065702 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -301.728594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.728594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.728594 (E_RNA) where: Base-Base interactions energy: -202.190 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.036 local terms energy: -99.501770 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -25.914 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -295.572862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.572862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.572862 (E_RNA) where: Base-Base interactions energy: -207.243 where: short stacking energy: -90.590 Base-Backbone interact. energy: -0.099 local terms energy: -88.231136 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -293.741241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.741241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.741241 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.108 local terms energy: -87.577318 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -245.719044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.719044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.719044 (E_RNA) where: Base-Base interactions energy: -178.952 where: short stacking energy: -61.687 Base-Backbone interact. energy: 1.839 local terms energy: -68.606312 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -19.760 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -88.291394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.291394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.291394 (E_RNA) where: Base-Base interactions energy: -31.513 where: short stacking energy: -29.821 Base-Backbone interact. energy: -0.347 local terms energy: -56.431714 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: 5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -337.039835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.039835 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.004 local terms energy: -103.003024 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -320.582305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.582305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.582305 (E_RNA) where: Base-Base interactions energy: -217.838 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.011 local terms energy: -102.733785 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -320.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.122864 (E_RNA) where: Base-Base interactions energy: -224.873 where: short stacking energy: -92.345 Base-Backbone interact. energy: -0.016 local terms energy: -95.234431 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -309.516426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.516426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516426 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -91.409 Base-Backbone interact. energy: -0.003 local terms energy: -89.897475 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -307.661260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.661260 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.741 local terms energy: -85.987165 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -299.718962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.718962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.718962 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.001 local terms energy: -76.044613 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -301.084105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.084105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.084105 (E_RNA) where: Base-Base interactions energy: -207.399 where: short stacking energy: -81.884 Base-Backbone interact. energy: -0.240 local terms energy: -93.444975 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -295.284368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.284368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.284368 (E_RNA) where: Base-Base interactions energy: -205.118 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.007 local terms energy: -90.159415 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -259.769474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.769474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.769474 (E_RNA) where: Base-Base interactions energy: -177.309 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.139 local terms energy: -82.321643 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -20.110 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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -88.832286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.832286 (E_RNA) where: Base-Base interactions energy: -28.268 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.295 local terms energy: -60.269296 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -329.586420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.586420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.586420 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -100.937 Base-Backbone interact. energy: -0.057 local terms energy: -103.811515 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -322.185549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.185549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185549 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.006 local terms energy: -95.682303 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -315.402368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.402368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.402368 (E_RNA) where: Base-Base interactions energy: -217.532 where: short stacking energy: -91.519 Base-Backbone interact. energy: -0.025 local terms energy: -97.845216 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -315.798642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.798642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.798642 (E_RNA) where: Base-Base interactions energy: -213.691 where: short stacking energy: -95.505 Base-Backbone interact. energy: -0.027 local terms energy: -102.080121 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -315.552937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552937 (E_RNA) where: Base-Base interactions energy: -217.763 where: short stacking energy: -91.348 Base-Backbone interact. energy: -0.004 local terms energy: -97.785699 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -25.977 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -306.538814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.538814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.538814 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.001 local terms energy: -89.717987 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -27.951 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -299.126338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.126338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.126338 (E_RNA) where: Base-Base interactions energy: -205.192 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.320 local terms energy: -93.614429 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -306.331645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.331645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.331645 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -81.990 Base-Backbone interact. energy: -1.338 local terms energy: -99.087762 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -264.782603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.782603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.782603 (E_RNA) where: Base-Base interactions energy: -186.747 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.934 local terms energy: -77.101808 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -89.931046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.931046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.931046 (E_RNA) where: Base-Base interactions energy: -30.094 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.728 local terms energy: -59.108683 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -0.693 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -329.146485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.146485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.146485 (E_RNA) where: Base-Base interactions energy: -228.565 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.021 local terms energy: -100.560231 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -330.174791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.174791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.174791 (E_RNA) where: Base-Base interactions energy: -225.129 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.052 local terms energy: -104.993334 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -321.814519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.814519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.814519 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.722 local terms energy: -106.912473 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -27.049 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -306.769114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.769114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.769114 (E_RNA) where: Base-Base interactions energy: -214.653 where: short stacking energy: -87.501 Base-Backbone interact. energy: -0.073 local terms energy: -92.042795 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -309.780775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.780775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.780775 (E_RNA) where: Base-Base interactions energy: -216.538 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.001 local terms energy: -93.241952 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -26.976 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -296.451307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.451307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.451307 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.032 local terms energy: -87.575828 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -296.633886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.633886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.633886 (E_RNA) where: Base-Base interactions energy: -197.369 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.076 local terms energy: -99.188749 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -289.783141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.783141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.783141 (E_RNA) where: Base-Base interactions energy: -186.424 where: short stacking energy: -80.620 Base-Backbone interact. energy: -0.140 local terms energy: -103.218537 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -219.220899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.220899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.220899 (E_RNA) where: Base-Base interactions energy: -149.659 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.088 local terms energy: -69.473736 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -98.863497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.863497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.863497 (E_RNA) where: Base-Base interactions energy: -41.794 where: short stacking energy: -40.841 Base-Backbone interact. energy: -1.511 local terms energy: -55.558453 where: bonds (distance) C4'-P energy: -3.323 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -7.409 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -327.239852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.239852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.239852 (E_RNA) where: Base-Base interactions energy: -222.651 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.151 local terms energy: -104.438049 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -26.970 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -330.799973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.799973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.799973 (E_RNA) where: Base-Base interactions energy: -227.722 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.049 local terms energy: -103.028781 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -14.895 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -320.822416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.822416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.822416 (E_RNA) where: Base-Base interactions energy: -226.160 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.029 local terms energy: -94.633025 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -9.854 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -286.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.959095 (E_RNA) where: Base-Base interactions energy: -198.629 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.146 local terms energy: -88.184662 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -318.778996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.778996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.778996 (E_RNA) where: Base-Base interactions energy: -220.392 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.002 local terms energy: -98.384485 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -27.973 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -298.612763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.612763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.612763 (E_RNA) where: Base-Base interactions energy: -208.278 where: short stacking energy: -77.078 Base-Backbone interact. energy: -0.758 local terms energy: -89.576210 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -25.929 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -291.956300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.956300 (E_RNA) where: Base-Base interactions energy: -200.100 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.141 local terms energy: -91.716047 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -294.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.073311 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -92.695 Base-Backbone interact. energy: 0.982 local terms energy: -84.191555 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -10.352 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -211.795327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.795327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.795327 (E_RNA) where: Base-Base interactions energy: -143.258 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.166 local terms energy: -68.370434 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -12.397 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -97.580217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.580217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.580217 (E_RNA) where: Base-Base interactions energy: -34.321 where: short stacking energy: -23.658 Base-Backbone interact. energy: -0.321 local terms energy: -62.938226 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -333.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.918630 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.003 local terms energy: -107.622574 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -322.214487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.214487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.214487 (E_RNA) where: Base-Base interactions energy: -227.420 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.165 local terms energy: -94.629322 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -317.732938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.732938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.732938 (E_RNA) where: Base-Base interactions energy: -222.789 where: short stacking energy: -85.511 Base-Backbone interact. energy: -0.054 local terms energy: -94.890139 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -24.873 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -303.416777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.416777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.416777 (E_RNA) where: Base-Base interactions energy: -218.337 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.180 local terms energy: -84.898949 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -302.662336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.662336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.662336 (E_RNA) where: Base-Base interactions energy: -212.243 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.188 local terms energy: -90.230700 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -294.944373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.944373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.944373 (E_RNA) where: Base-Base interactions energy: -206.288 where: short stacking energy: -82.974 Base-Backbone interact. energy: 1.687 local terms energy: -90.343263 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -23.626 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: 354 Temperature: 1.200000 Total energy: -291.759058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.759058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.759058 (E_RNA) where: Base-Base interactions energy: -205.388 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.081 local terms energy: -86.290239 where: bonds (distance) C4'-P energy: -8.259 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -26.200 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: 354 Temperature: 1.250000 Total energy: -270.686154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.686154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686154 (E_RNA) where: Base-Base interactions energy: -189.743 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.431 local terms energy: -80.512644 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -273.522107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.522107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.522107 (E_RNA) where: Base-Base interactions energy: -189.676 where: short stacking energy: -74.743 Base-Backbone interact. energy: 1.204 local terms energy: -85.049337 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -89.298592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.298592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.298592 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -10.966 Base-Backbone interact. energy: -0.592 local terms energy: -53.021180 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: 6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -332.597840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.597840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.597840 (E_RNA) where: Base-Base interactions energy: -234.782 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.064 local terms energy: -97.752394 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -328.160638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.160638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.160638 (E_RNA) where: Base-Base interactions energy: -235.864 where: short stacking energy: -96.684 Base-Backbone interact. energy: -0.009 local terms energy: -92.287479 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -323.505043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.505043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505043 (E_RNA) where: Base-Base interactions energy: -229.980 where: short stacking energy: -99.781 Base-Backbone interact. energy: -0.006 local terms energy: -93.518775 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -318.611182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.611182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.611182 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -91.595 Base-Backbone interact. energy: -0.628 local terms energy: -91.514517 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -11.916 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: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -312.227855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.227855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.227855 (E_RNA) where: Base-Base interactions energy: -213.909 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.177 local terms energy: -98.142062 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -26.425 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: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -292.191343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.191343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.191343 (E_RNA) where: Base-Base interactions energy: -203.091 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.086 local terms energy: -89.014291 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -26.515 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -286.928652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.928652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.928652 (E_RNA) where: Base-Base interactions energy: -203.952 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.280 local terms energy: -82.697087 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -22.997 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -314.312071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.312071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.312071 (E_RNA) where: Base-Base interactions energy: -217.761 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.722 local terms energy: -95.828936 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -29.276 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -280.425477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.425477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.425477 (E_RNA) where: Base-Base interactions energy: -199.538 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.463 local terms energy: -80.424877 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -103.145142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.145142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.145142 (E_RNA) where: Base-Base interactions energy: -51.059 where: short stacking energy: -26.507 Base-Backbone interact. energy: 0.623 local terms energy: -52.709029 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: 2.205 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -330.308444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.308444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.308444 (E_RNA) where: Base-Base interactions energy: -234.436 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.119 local terms energy: -95.753437 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -333.886229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.886229 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -98.451 Base-Backbone interact. energy: -0.172 local terms energy: -104.356858 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -28.565 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: 356 Temperature: 1.000000 Total energy: -315.738794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.738794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.738794 (E_RNA) where: Base-Base interactions energy: -217.512 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.021 local terms energy: -98.206219 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -317.606189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.606189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.606189 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -93.535 Base-Backbone interact. energy: -0.004 local terms energy: -91.972697 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -29.098 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -289.010676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.010676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.010676 (E_RNA) where: Base-Base interactions energy: -191.981 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.308 local terms energy: -96.721145 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -276.439135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.439135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.439135 (E_RNA) where: Base-Base interactions energy: -195.627 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.101 local terms energy: -80.710804 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -21.298 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: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -277.757968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.757968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.757968 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.003 local terms energy: -80.888015 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -25.388 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -267.514116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.514116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.514116 (E_RNA) where: Base-Base interactions energy: -178.035 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.149 local terms energy: -89.329975 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -287.711116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.711116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.711116 (E_RNA) where: Base-Base interactions energy: -195.906 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.024 local terms energy: -91.780537 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -22.768 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -88.024242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.024242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.024242 (E_RNA) where: Base-Base interactions energy: -38.756 where: short stacking energy: -32.635 Base-Backbone interact. energy: -0.124 local terms energy: -49.143983 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -332.322143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.322143 (E_RNA) where: Base-Base interactions energy: -234.752 where: short stacking energy: -90.734 Base-Backbone interact. energy: -1.167 local terms energy: -96.403529 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -314.783354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.783354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.783354 (E_RNA) where: Base-Base interactions energy: -217.209 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.195 local terms energy: -97.379456 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -320.167913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.167913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167913 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.002 local terms energy: -98.976918 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -319.636947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636947 (E_RNA) where: Base-Base interactions energy: -223.825 where: short stacking energy: -92.635 Base-Backbone interact. energy: -0.197 local terms energy: -95.614351 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -25.752 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -325.848416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.848416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.848416 (E_RNA) where: Base-Base interactions energy: -219.628 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.025 local terms energy: -106.195028 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -304.620741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.620741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.620741 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -89.656 Base-Backbone interact. energy: 0.763 local terms energy: -88.186255 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -286.351593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351593 (E_RNA) where: Base-Base interactions energy: -195.015 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.077 local terms energy: -91.258804 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -295.772201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.772201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.772201 (E_RNA) where: Base-Base interactions energy: -209.190 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.028 local terms energy: -86.554364 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -283.067160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.067160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.067160 (E_RNA) where: Base-Base interactions energy: -196.661 where: short stacking energy: -84.316 Base-Backbone interact. energy: -0.008 local terms energy: -86.398212 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -86.936439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.936439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.936439 (E_RNA) where: Base-Base interactions energy: -20.995 where: short stacking energy: -20.995 Base-Backbone interact. energy: -0.359 local terms energy: -65.582921 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -328.020580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.020580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.020580 (E_RNA) where: Base-Base interactions energy: -227.583 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.005 local terms energy: -100.432964 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -335.547643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.547643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.547643 (E_RNA) where: Base-Base interactions energy: -236.200 where: short stacking energy: -90.426 Base-Backbone interact. energy: -0.556 local terms energy: -98.792120 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -26.548 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -320.910431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.910431 (E_RNA) where: Base-Base interactions energy: -226.373 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.005 local terms energy: -94.531956 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -321.432401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.432401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.432401 (E_RNA) where: Base-Base interactions energy: -224.270 where: short stacking energy: -97.448 Base-Backbone interact. energy: -0.023 local terms energy: -97.139314 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -310.452832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.452832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.452832 (E_RNA) where: Base-Base interactions energy: -214.706 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.169 local terms energy: -95.577459 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -26.198 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -302.332011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.332011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.332011 (E_RNA) where: Base-Base interactions energy: -214.572 where: short stacking energy: -83.269 Base-Backbone interact. energy: -0.241 local terms energy: -87.519358 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -289.597504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.597504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.597504 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -76.609 Base-Backbone interact. energy: -2.619 local terms energy: -87.132957 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -5.895 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -13.695 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -268.834927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.834927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.834927 (E_RNA) where: Base-Base interactions energy: -193.643 where: short stacking energy: -77.499 Base-Backbone interact. energy: -0.488 local terms energy: -74.704703 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -262.304354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.304354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.304354 (E_RNA) where: Base-Base interactions energy: -198.010 where: short stacking energy: -80.009 Base-Backbone interact. energy: -1.708 local terms energy: -62.585993 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: 1.147 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -92.684589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.684589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.684589 (E_RNA) where: Base-Base interactions energy: -33.562 where: short stacking energy: -20.498 Base-Backbone interact. energy: 0.703 local terms energy: -59.825711 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -338.463301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.463301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.463301 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.274 local terms energy: -93.382357 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -28.174 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: 359 Temperature: 0.950000 Total energy: -331.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.988397 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.360 local terms energy: -93.326671 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -22.262 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -316.419286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.419286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.419286 (E_RNA) where: Base-Base interactions energy: -216.351 where: short stacking energy: -92.373 Base-Backbone interact. energy: -0.658 local terms energy: -99.410228 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -314.465323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.465323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.465323 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -92.448 Base-Backbone interact. energy: -0.299 local terms energy: -97.380225 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -298.846055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.846055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.846055 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -82.412 Base-Backbone interact. energy: 0.067 local terms energy: -90.344532 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -309.597985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.597985 (E_RNA) where: Base-Base interactions energy: -210.114 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.008 local terms energy: -99.475646 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -28.487 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -291.227355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.227355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.227355 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.281 local terms energy: -90.663161 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -284.645536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.645536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.645536 (E_RNA) where: Base-Base interactions energy: -188.488 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.605 local terms energy: -95.552638 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -255.441106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.441106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.441106 (E_RNA) where: Base-Base interactions energy: -177.256 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.155 local terms energy: -78.030605 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -17.040 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -98.595302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.595302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.595302 (E_RNA) where: Base-Base interactions energy: -35.864 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.059 local terms energy: -62.671670 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -8.851 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -333.171385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.171385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.171385 (E_RNA) where: Base-Base interactions energy: -231.680 where: short stacking energy: -86.977 Base-Backbone interact. energy: -2.022 local terms energy: -99.468780 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -24.790 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -333.548431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548431 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -87.406 Base-Backbone interact. energy: -0.125 local terms energy: -101.058485 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -322.766188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.766188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.766188 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.417 local terms energy: -98.751501 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -313.346614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.346614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.346614 (E_RNA) where: Base-Base interactions energy: -215.199 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.002 local terms energy: -98.145448 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -30.256 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -309.094933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.094933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.094933 (E_RNA) where: Base-Base interactions energy: -211.780 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.030 local terms energy: -97.285366 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -26.427 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: 360 Temperature: 1.150000 Total energy: -308.579711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.579711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.579711 (E_RNA) where: Base-Base interactions energy: -212.978 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.034 local terms energy: -95.568022 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -297.162519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.162519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.162519 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.188 local terms energy: -90.470830 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -266.559131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.559131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.559131 (E_RNA) where: Base-Base interactions energy: -183.132 where: short stacking energy: -72.274 Base-Backbone interact. energy: 0.225 local terms energy: -83.651826 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.636 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -268.576216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.576216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.576216 (E_RNA) where: Base-Base interactions energy: -196.699 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.995 local terms energy: -70.882062 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -96.255743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.255743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.255743 (E_RNA) where: Base-Base interactions energy: -38.260 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.382 local terms energy: -57.613504 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -324.379751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.379751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.379751 (E_RNA) where: Base-Base interactions energy: -221.184 where: short stacking energy: -104.469 Base-Backbone interact. energy: 0.212 local terms energy: -103.407119 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -339.338023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.338023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.338023 (E_RNA) where: Base-Base interactions energy: -236.929 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.454 local terms energy: -101.955671 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -12.474 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -317.190768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.190768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.190768 (E_RNA) where: Base-Base interactions energy: -215.924 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.293 local terms energy: -100.973251 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -27.144 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -316.618754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.618754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.618754 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.000 local terms energy: -96.470262 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -307.806125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.806125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.806125 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.544 local terms energy: -93.499524 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -306.983774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.983774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.983774 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.024 local terms energy: -94.991667 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -26.364 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: 361 Temperature: 1.200000 Total energy: -289.325842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.325842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.325842 (E_RNA) where: Base-Base interactions energy: -208.143 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.048 local terms energy: -81.134964 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -22.878 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -278.649622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.649622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.649622 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.036 local terms energy: -78.237806 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -20.895 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: 361 Temperature: 1.300000 Total energy: -242.397016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.397016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.397016 (E_RNA) where: Base-Base interactions energy: -169.173 where: short stacking energy: -70.390 Base-Backbone interact. energy: -0.195 local terms energy: -73.029523 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -9.966 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -96.185416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.185416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.185416 (E_RNA) where: Base-Base interactions energy: -26.420 where: short stacking energy: -24.803 Base-Backbone interact. energy: -0.048 local terms energy: -69.717250 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -336.670884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.670884 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.230 local terms energy: -94.841731 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -328.711993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711993 (E_RNA) where: Base-Base interactions energy: -218.830 where: short stacking energy: -91.190 Base-Backbone interact. energy: -0.599 local terms energy: -109.283731 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -306.313501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.313501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.313501 (E_RNA) where: Base-Base interactions energy: -213.475 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.097 local terms energy: -92.742175 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -23.244 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -310.582193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.582193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.582193 (E_RNA) where: Base-Base interactions energy: -216.382 where: short stacking energy: -84.888 Base-Backbone interact. energy: -0.145 local terms energy: -94.054463 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -301.082926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.082926 (E_RNA) where: Base-Base interactions energy: -201.410 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.251 local terms energy: -99.422738 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -295.666257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.666257 (E_RNA) where: Base-Base interactions energy: -201.920 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.391 local terms energy: -93.355382 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -281.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.886579 (E_RNA) where: Base-Base interactions energy: -197.593 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.326 local terms energy: -83.967480 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -284.691068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.691068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.691068 (E_RNA) where: Base-Base interactions energy: -201.520 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.006 local terms energy: -83.164996 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -23.263 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -236.625452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.625452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.625452 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.114 local terms energy: -78.138262 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -20.721 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -101.756859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.756859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.756859 (E_RNA) where: Base-Base interactions energy: -39.029 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.224 local terms energy: -62.503663 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -338.558438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.558438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.558438 (E_RNA) where: Base-Base interactions energy: -243.032 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.452 local terms energy: -95.074566 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -327.477941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.477941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.477941 (E_RNA) where: Base-Base interactions energy: -228.020 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.006 local terms energy: -99.451999 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -323.299178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299178 (E_RNA) where: Base-Base interactions energy: -233.803 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.033 local terms energy: -89.463148 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -28.586 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -314.814946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.814946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.814946 (E_RNA) where: Base-Base interactions energy: -212.885 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.583 local terms energy: -101.347022 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -305.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.280461 (E_RNA) where: Base-Base interactions energy: -207.259 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.280 local terms energy: -97.741335 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -301.632536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.632536 (E_RNA) where: Base-Base interactions energy: -206.519 where: short stacking energy: -86.773 Base-Backbone interact. energy: 0.569 local terms energy: -95.682752 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -302.657705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.657705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.657705 (E_RNA) where: Base-Base interactions energy: -206.739 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.083 local terms energy: -95.836140 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -29.258 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: 363 Temperature: 1.250000 Total energy: -288.314990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.314990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.314990 (E_RNA) where: Base-Base interactions energy: -212.983 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.063 local terms energy: -75.268332 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -210.936378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.936378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.936378 (E_RNA) where: Base-Base interactions energy: -135.144 where: short stacking energy: -62.213 Base-Backbone interact. energy: 0.296 local terms energy: -76.088964 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -88.071945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.071945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.071945 (E_RNA) where: Base-Base interactions energy: -38.664 where: short stacking energy: -32.101 Base-Backbone interact. energy: -0.720 local terms energy: -48.687578 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -2.309 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -339.074182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.074182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.074182 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -87.220 Base-Backbone interact. energy: 1.560 local terms energy: -104.168211 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -16.499 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -320.849760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.849760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.849760 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.372 local terms energy: -90.823394 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -320.159807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.159807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.159807 (E_RNA) where: Base-Base interactions energy: -213.736 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.392 local terms energy: -106.032074 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -322.536225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.536225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.536225 (E_RNA) where: Base-Base interactions energy: -224.469 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.374 local terms energy: -97.693434 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -11.669 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -308.347067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.347067 (E_RNA) where: Base-Base interactions energy: -224.687 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.021 local terms energy: -83.639116 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -9.953 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -25.633 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -301.554398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554398 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.104 local terms energy: -92.517237 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -301.217903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.217903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.217903 (E_RNA) where: Base-Base interactions energy: -217.554 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.840 local terms energy: -82.823174 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -21.703 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -273.281453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.281453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.281453 (E_RNA) where: Base-Base interactions energy: -191.437 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.247 local terms energy: -81.597644 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -207.310016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.310016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.310016 (E_RNA) where: Base-Base interactions energy: -134.786 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.556 local terms energy: -71.967485 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -100.271627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.271627 (E_RNA) where: Base-Base interactions energy: -38.257 where: short stacking energy: -34.002 Base-Backbone interact. energy: -0.157 local terms energy: -61.857666 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -335.106798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.106798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.106798 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.172 local terms energy: -94.233273 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -27.020 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -328.765223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.765223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.765223 (E_RNA) where: Base-Base interactions energy: -228.368 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.180 local terms energy: -100.217809 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -321.870009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.870009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.870009 (E_RNA) where: Base-Base interactions energy: -212.836 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.004 local terms energy: -109.029927 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -27.385 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -309.589824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.589824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.589824 (E_RNA) where: Base-Base interactions energy: -221.048 where: short stacking energy: -77.237 Base-Backbone interact. energy: 2.645 local terms energy: -91.187368 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -316.264979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.264979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.264979 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.264 local terms energy: -102.165086 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -298.699955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.699955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.699955 (E_RNA) where: Base-Base interactions energy: -205.948 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.050 local terms energy: -92.702158 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -285.566765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.566765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.566765 (E_RNA) where: Base-Base interactions energy: -206.532 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.347 local terms energy: -78.688671 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -22.679 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -289.663731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.663731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.663731 (E_RNA) where: Base-Base interactions energy: -212.604 where: short stacking energy: -83.351 Base-Backbone interact. energy: -0.073 local terms energy: -76.985951 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -209.910022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.910022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.910022 (E_RNA) where: Base-Base interactions energy: -142.074 where: short stacking energy: -49.365 Base-Backbone interact. energy: -1.107 local terms energy: -66.729054 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -102.517939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.517939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.517939 (E_RNA) where: Base-Base interactions energy: -42.997 where: short stacking energy: -42.997 Base-Backbone interact. energy: -0.120 local terms energy: -59.400432 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -337.214525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.214525 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.156 local terms energy: -101.674241 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -330.985907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985907 (E_RNA) where: Base-Base interactions energy: -224.467 where: short stacking energy: -99.478 Base-Backbone interact. energy: -1.056 local terms energy: -105.462595 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -315.203726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.203726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.203726 (E_RNA) where: Base-Base interactions energy: -217.825 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.289 local terms energy: -97.089724 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -27.676 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -313.522106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.522106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.522106 (E_RNA) where: Base-Base interactions energy: -211.900 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.478 local terms energy: -101.144010 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -29.139 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -309.005792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.005792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.005792 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -85.324 Base-Backbone interact. energy: -0.213 local terms energy: -85.380147 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -25.997 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -310.359529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.359529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.359529 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.126 local terms energy: -87.066470 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -23.792 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -280.716058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.716058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.716058 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.044 local terms energy: -85.895152 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -26.565 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -288.240537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.240537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.240537 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.133 local terms energy: -85.727538 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -215.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.040425 (E_RNA) where: Base-Base interactions energy: -144.579 where: short stacking energy: -66.700 Base-Backbone interact. energy: 0.271 local terms energy: -70.732944 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -93.919481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.919481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.919481 (E_RNA) where: Base-Base interactions energy: -30.090 where: short stacking energy: -25.526 Base-Backbone interact. energy: -0.106 local terms energy: -63.723276 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -332.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036299 (E_RNA) where: Base-Base interactions energy: -232.063 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.199 local terms energy: -99.774360 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -332.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.142221 (E_RNA) where: Base-Base interactions energy: -226.573 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.000 local terms energy: -105.568763 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -314.835071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.835071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.835071 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.001 local terms energy: -100.950713 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -320.564813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.564813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.564813 (E_RNA) where: Base-Base interactions energy: -220.729 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.015 local terms energy: -99.820110 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -302.936205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.936205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.936205 (E_RNA) where: Base-Base interactions energy: -214.789 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.042 local terms energy: -88.105170 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -292.536251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.536251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.536251 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -85.075 Base-Backbone interact. energy: 0.059 local terms energy: -96.405911 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -22.234 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: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -283.942770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.942770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.942770 (E_RNA) where: Base-Base interactions energy: -196.694 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.448 local terms energy: -86.801426 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -20.840 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: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -280.607019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.607019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.607019 (E_RNA) where: Base-Base interactions energy: -202.615 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.137 local terms energy: -77.855776 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -293.509690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.509690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.509690 (E_RNA) where: Base-Base interactions energy: -212.664 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.044 local terms energy: -80.801338 where: bonds (distance) C4'-P energy: -8.850 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -20.782 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: 367 Temperature: 1.350000 Total energy: -97.723327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.723327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.723327 (E_RNA) where: Base-Base interactions energy: -35.286 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.052 local terms energy: -62.385573 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -335.401336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.401336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.401336 (E_RNA) where: Base-Base interactions energy: -233.527 where: short stacking energy: -102.063 Base-Backbone interact. energy: 0.752 local terms energy: -102.626379 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -333.254837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.254837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.254837 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -93.275 Base-Backbone interact. energy: -0.152 local terms energy: -95.144428 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -29.050 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -323.643609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.643609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.643609 (E_RNA) where: Base-Base interactions energy: -222.431 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.015 local terms energy: -101.197067 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -307.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.400294 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.116 local terms energy: -84.839703 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -22.903 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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -285.261623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.261623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.261623 (E_RNA) where: Base-Base interactions energy: -197.155 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.064 local terms energy: -88.042018 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -16.862 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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -304.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.978830 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.172 local terms energy: -91.624640 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -284.141147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.141147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.141147 (E_RNA) where: Base-Base interactions energy: -195.758 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.382 local terms energy: -88.001366 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -21.853 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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -275.221530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.221530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.221530 (E_RNA) where: Base-Base interactions energy: -185.932 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.036 local terms energy: -89.252776 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -264.245903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.245903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.245903 (E_RNA) where: Base-Base interactions energy: -184.149 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.158 local terms energy: -79.939380 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -92.703842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.703842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.703842 (E_RNA) where: Base-Base interactions energy: -49.938 where: short stacking energy: -23.795 Base-Backbone interact. energy: 1.685 local terms energy: -44.450697 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -333.173759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.173759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.173759 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.096 local terms energy: -102.134309 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -329.977772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.977772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.977772 (E_RNA) where: Base-Base interactions energy: -228.107 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.001 local terms energy: -101.869990 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -328.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.388851 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.119 local terms energy: -97.631987 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -315.897519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.897519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.897519 (E_RNA) where: Base-Base interactions energy: -216.519 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.281 local terms energy: -99.098107 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -293.240354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.240354 (E_RNA) where: Base-Base interactions energy: -203.391 where: short stacking energy: -85.817 Base-Backbone interact. energy: 0.555 local terms energy: -90.403820 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -298.097734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.097734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.097734 (E_RNA) where: Base-Base interactions energy: -209.176 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.087 local terms energy: -88.834899 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -277.626112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.626112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.626112 (E_RNA) where: Base-Base interactions energy: -186.877 where: short stacking energy: -76.637 Base-Backbone interact. energy: -0.260 local terms energy: -90.489120 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -20.273 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -298.924559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.924559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.924559 (E_RNA) where: Base-Base interactions energy: -214.022 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.008 local terms energy: -84.893826 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -272.351965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.351965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.351965 (E_RNA) where: Base-Base interactions energy: -187.643 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.004 local terms energy: -84.705300 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -100.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.398008 (E_RNA) where: Base-Base interactions energy: -37.199 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.554 local terms energy: -62.645158 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -0.187 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -330.642771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.642771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.642771 (E_RNA) where: Base-Base interactions energy: -226.688 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.050 local terms energy: -103.905122 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -30.505 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -322.490853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.490853 (E_RNA) where: Base-Base interactions energy: -220.454 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.411 local terms energy: -101.625016 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -13.280 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -314.408651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.408651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.408651 (E_RNA) where: Base-Base interactions energy: -228.599 where: short stacking energy: -99.704 Base-Backbone interact. energy: 1.764 local terms energy: -87.573607 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.546 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -317.267432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.267432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.267432 (E_RNA) where: Base-Base interactions energy: -214.109 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.235 local terms energy: -102.923533 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -308.111738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.111738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.111738 (E_RNA) where: Base-Base interactions energy: -217.405 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.070 local terms energy: -90.637166 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -298.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741947 (E_RNA) where: Base-Base interactions energy: -209.066 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.414 local terms energy: -89.261624 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -26.182 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -299.098185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.098185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.098185 (E_RNA) where: Base-Base interactions energy: -204.743 where: short stacking energy: -86.388 Base-Backbone interact. energy: -0.000 local terms energy: -94.355139 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -265.380474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.380474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.380474 (E_RNA) where: Base-Base interactions energy: -187.087 where: short stacking energy: -75.136 Base-Backbone interact. energy: -1.054 local terms energy: -77.240119 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -18.553 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -270.461299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.461299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.461299 (E_RNA) where: Base-Base interactions energy: -184.056 where: short stacking energy: -76.914 Base-Backbone interact. energy: -0.129 local terms energy: -86.275755 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -101.635192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.635192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.635192 (E_RNA) where: Base-Base interactions energy: -44.910 where: short stacking energy: -32.482 Base-Backbone interact. energy: -1.478 local terms energy: -55.246745 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: 1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -333.819794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.819794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.819794 (E_RNA) where: Base-Base interactions energy: -230.992 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.001 local terms energy: -102.827314 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -29.065 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -327.799596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.799596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.799596 (E_RNA) where: Base-Base interactions energy: -233.153 where: short stacking energy: -94.234 Base-Backbone interact. energy: 0.014 local terms energy: -94.660899 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -25.085 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -322.066661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.066661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.066661 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.083 local terms energy: -98.895817 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -314.532984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.532984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.532984 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -99.804 Base-Backbone interact. energy: -1.956 local terms energy: -94.822676 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -307.320496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.320496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.320496 (E_RNA) where: Base-Base interactions energy: -214.043 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.009 local terms energy: -93.268593 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -28.913 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -299.734542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.734542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.734542 (E_RNA) where: Base-Base interactions energy: -200.908 where: short stacking energy: -82.817 Base-Backbone interact. energy: -0.016 local terms energy: -98.809956 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -26.701 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -295.341299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.341299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.341299 (E_RNA) where: Base-Base interactions energy: -203.049 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.200 local terms energy: -92.091539 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -285.303257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.303257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.303257 (E_RNA) where: Base-Base interactions energy: -204.286 where: short stacking energy: -78.250 Base-Backbone interact. energy: -0.094 local terms energy: -80.922950 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -23.654 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -286.741174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.741174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.741174 (E_RNA) where: Base-Base interactions energy: -201.989 where: short stacking energy: -89.106 Base-Backbone interact. energy: -0.058 local terms energy: -84.694591 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -93.677733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.677733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.677733 (E_RNA) where: Base-Base interactions energy: -39.026 where: short stacking energy: -26.009 Base-Backbone interact. energy: -0.699 local terms energy: -53.952690 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -333.091587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.091587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.091587 (E_RNA) where: Base-Base interactions energy: -236.116 where: short stacking energy: -98.241 Base-Backbone interact. energy: -0.128 local terms energy: -96.847789 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -328.849558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.849558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.849558 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -88.321 Base-Backbone interact. energy: -0.023 local terms energy: -103.257732 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -315.953224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.953224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.953224 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.003 local terms energy: -100.728324 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -328.729609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.729609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.729609 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.000 local terms energy: -103.020230 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -304.859968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.859968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.859968 (E_RNA) where: Base-Base interactions energy: -206.905 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.089 local terms energy: -97.865881 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -293.204544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.204544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.204544 (E_RNA) where: Base-Base interactions energy: -203.467 where: short stacking energy: -84.277 Base-Backbone interact. energy: 0.638 local terms energy: -90.375612 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -271.102737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.102737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.102737 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -69.509 Base-Backbone interact. energy: -1.729 local terms energy: -91.343602 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -23.017 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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -290.509849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.509849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.509849 (E_RNA) where: Base-Base interactions energy: -204.968 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.016 local terms energy: -85.526110 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -24.402 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -273.716814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716814 (E_RNA) where: Base-Base interactions energy: -187.452 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.017 local terms energy: -86.247527 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -87.211438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.211438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.211438 (E_RNA) where: Base-Base interactions energy: -26.155 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.197 local terms energy: -60.859427 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: 2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -331.437509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.437509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.437509 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -95.517 Base-Backbone interact. energy: -0.092 local terms energy: -106.444234 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -29.695 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -326.832523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.832523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832523 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -96.243 Base-Backbone interact. energy: -0.005 local terms energy: -98.425432 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -312.313544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.313544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.313544 (E_RNA) where: Base-Base interactions energy: -213.148 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.273 local terms energy: -98.892403 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -312.223965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223965 (E_RNA) where: Base-Base interactions energy: -219.972 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.034 local terms energy: -92.217998 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -23.464 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -314.973114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.973114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.973114 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.282 local terms energy: -99.126158 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -27.354 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -297.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.778549 (E_RNA) where: Base-Base interactions energy: -206.468 where: short stacking energy: -82.416 Base-Backbone interact. energy: -0.011 local terms energy: -91.299944 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -293.681166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.681166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.681166 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.114 local terms energy: -79.840454 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -283.814410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.814410 (E_RNA) where: Base-Base interactions energy: -191.670 where: short stacking energy: -77.942 Base-Backbone interact. energy: 0.262 local terms energy: -92.406372 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -270.926196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.926196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.926196 (E_RNA) where: Base-Base interactions energy: -194.694 where: short stacking energy: -77.757 Base-Backbone interact. energy: -0.463 local terms energy: -75.769530 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -20.905 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: 373 Temperature: 1.350000 Total energy: -112.804542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.804542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.804542 (E_RNA) where: Base-Base interactions energy: -54.703 where: short stacking energy: -37.367 Base-Backbone interact. energy: -0.264 local terms energy: -57.837944 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -327.849485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.849485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.849485 (E_RNA) where: Base-Base interactions energy: -222.829 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.131 local terms energy: -104.889809 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -26.737 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: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -326.928318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.928318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.928318 (E_RNA) where: Base-Base interactions energy: -227.886 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.883 local terms energy: -98.159228 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -309.793005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.793005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.793005 (E_RNA) where: Base-Base interactions energy: -221.833 where: short stacking energy: -84.453 Base-Backbone interact. energy: -0.082 local terms energy: -87.877776 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -315.136941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.136941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.136941 (E_RNA) where: Base-Base interactions energy: -212.233 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.066 local terms energy: -102.838110 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -310.716202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.716202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.716202 (E_RNA) where: Base-Base interactions energy: -220.872 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.001 local terms energy: -89.843213 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -297.273736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.273736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.273736 (E_RNA) where: Base-Base interactions energy: -206.298 where: short stacking energy: -85.879 Base-Backbone interact. energy: -0.262 local terms energy: -90.713746 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -290.190635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.190635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.190635 (E_RNA) where: Base-Base interactions energy: -202.635 where: short stacking energy: -78.669 Base-Backbone interact. energy: 0.074 local terms energy: -87.629677 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -268.349366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.349366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.349366 (E_RNA) where: Base-Base interactions energy: -183.107 where: short stacking energy: -70.284 Base-Backbone interact. energy: -0.107 local terms energy: -85.135442 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -19.359 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -293.208422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.208422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208422 (E_RNA) where: Base-Base interactions energy: -211.581 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.760 local terms energy: -80.867301 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -99.075095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.075095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.075095 (E_RNA) where: Base-Base interactions energy: -36.887 where: short stacking energy: -36.887 Base-Backbone interact. energy: -0.149 local terms energy: -62.039680 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -330.903214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.903214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.903214 (E_RNA) where: Base-Base interactions energy: -232.863 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.714 local terms energy: -97.325929 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -327.028456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.028456 (E_RNA) where: Base-Base interactions energy: -233.681 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.159 local terms energy: -93.189042 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -319.659167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.659167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.659167 (E_RNA) where: Base-Base interactions energy: -219.695 where: short stacking energy: -89.346 Base-Backbone interact. energy: -0.040 local terms energy: -99.923997 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -327.252816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.252816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.252816 (E_RNA) where: Base-Base interactions energy: -226.194 where: short stacking energy: -96.271 Base-Backbone interact. energy: -0.001 local terms energy: -101.057873 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -321.082697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.082697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.082697 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.096 local terms energy: -99.431838 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -29.528 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: 375 Temperature: 1.150000 Total energy: -303.503526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.503526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.503526 (E_RNA) where: Base-Base interactions energy: -209.880 where: short stacking energy: -91.464 Base-Backbone interact. energy: -1.527 local terms energy: -92.096375 where: bonds (distance) C4'-P energy: -7.628 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -294.322401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.322401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.322401 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.175 local terms energy: -79.482619 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -292.154068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.154068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.154068 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.413 local terms energy: -85.161932 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -293.436636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.436636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.436636 (E_RNA) where: Base-Base interactions energy: -206.686 where: short stacking energy: -83.351 Base-Backbone interact. energy: 0.493 local terms energy: -87.243903 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -103.649816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.649816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.649816 (E_RNA) where: Base-Base interactions energy: -42.545 where: short stacking energy: -37.295 Base-Backbone interact. energy: -0.023 local terms energy: -61.081474 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -5.923 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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -329.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712477 (E_RNA) where: Base-Base interactions energy: -222.402 where: short stacking energy: -98.223 Base-Backbone interact. energy: -0.037 local terms energy: -107.273070 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -329.650624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.650624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.650624 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -98.764 Base-Backbone interact. energy: -0.895 local terms energy: -99.484315 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -15.374 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -314.529966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.529966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.529966 (E_RNA) where: Base-Base interactions energy: -215.797 where: short stacking energy: -88.642 Base-Backbone interact. energy: 0.567 local terms energy: -99.299630 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -24.467 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -320.965046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.965046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.965046 (E_RNA) where: Base-Base interactions energy: -223.422 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.045 local terms energy: -97.498580 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -26.683 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: 376 Temperature: 1.100000 Total energy: -306.414408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.414408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.414408 (E_RNA) where: Base-Base interactions energy: -216.439 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.015 local terms energy: -89.960545 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -307.723551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.723551 (E_RNA) where: Base-Base interactions energy: -212.116 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.028 local terms energy: -95.579394 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -302.394383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.394383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.394383 (E_RNA) where: Base-Base interactions energy: -215.317 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.019 local terms energy: -87.058400 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -9.685 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -289.147150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.147150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.147150 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -80.565 Base-Backbone interact. energy: 0.791 local terms energy: -88.797880 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -23.549 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -271.722084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.722084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.722084 (E_RNA) where: Base-Base interactions energy: -190.111 where: short stacking energy: -81.784 Base-Backbone interact. energy: -0.527 local terms energy: -81.084206 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -107.970250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.970250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.970250 (E_RNA) where: Base-Base interactions energy: -43.487 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.065 local terms energy: -64.418515 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -330.578719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.578719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578719 (E_RNA) where: Base-Base interactions energy: -228.600 where: short stacking energy: -97.557 Base-Backbone interact. energy: -0.020 local terms energy: -101.959179 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -329.014028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.014028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.014028 (E_RNA) where: Base-Base interactions energy: -226.226 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.388 local terms energy: -102.400219 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -321.936170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.936170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.936170 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -100.213 Base-Backbone interact. energy: -0.010 local terms energy: -101.855085 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -314.917258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.917258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.917258 (E_RNA) where: Base-Base interactions energy: -225.680 where: short stacking energy: -91.880 Base-Backbone interact. energy: 0.266 local terms energy: -89.503195 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -312.340007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.340007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.340007 (E_RNA) where: Base-Base interactions energy: -219.399 where: short stacking energy: -92.519 Base-Backbone interact. energy: 0.268 local terms energy: -93.208629 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -25.359 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -304.408373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.408373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.408373 (E_RNA) where: Base-Base interactions energy: -219.444 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.009 local terms energy: -84.955476 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -30.383 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -311.949674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.949674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.949674 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.011 local terms energy: -90.552827 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -283.004646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.004646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.004646 (E_RNA) where: Base-Base interactions energy: -193.282 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.001 local terms energy: -89.721662 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -262.602196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.602196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.602196 (E_RNA) where: Base-Base interactions energy: -184.568 where: short stacking energy: -78.615 Base-Backbone interact. energy: -1.271 local terms energy: -76.762670 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -109.492195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.492195 (E_RNA) where: Base-Base interactions energy: -42.778 where: short stacking energy: -42.778 Base-Backbone interact. energy: -0.227 local terms energy: -66.486668 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -6.050 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -328.738832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.738832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.738832 (E_RNA) where: Base-Base interactions energy: -232.109 where: short stacking energy: -88.367 Base-Backbone interact. energy: -1.344 local terms energy: -95.286305 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -334.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.198865 (E_RNA) where: Base-Base interactions energy: -234.254 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.017 local terms energy: -99.927373 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -17.217 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -315.776614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.776614 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.103 local terms energy: -103.067235 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -26.428 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -312.445509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.445509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.445509 (E_RNA) where: Base-Base interactions energy: -213.694 where: short stacking energy: -97.720 Base-Backbone interact. energy: -0.016 local terms energy: -98.734815 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -313.802993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.802993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.802993 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.003 local terms energy: -90.807240 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -27.232 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -304.054385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.054385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.054385 (E_RNA) where: Base-Base interactions energy: -211.483 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.702 local terms energy: -91.869748 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -27.651 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -286.172329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.172329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.172329 (E_RNA) where: Base-Base interactions energy: -200.405 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.219 local terms energy: -85.548104 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -24.086 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -288.429579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.429579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.429579 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.179 local terms energy: -95.356437 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -276.218406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.218406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.218406 (E_RNA) where: Base-Base interactions energy: -186.684 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.057 local terms energy: -89.476838 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -95.752769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.752769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.752769 (E_RNA) where: Base-Base interactions energy: -28.957 where: short stacking energy: -27.906 Base-Backbone interact. energy: -0.593 local terms energy: -66.203137 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -322.645915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.645915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.645915 (E_RNA) where: Base-Base interactions energy: -226.357 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.105 local terms energy: -96.184711 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -27.440 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -327.844013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.844013 (E_RNA) where: Base-Base interactions energy: -228.876 where: short stacking energy: -93.538 Base-Backbone interact. energy: 0.362 local terms energy: -99.329630 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -323.763291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.763291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.763291 (E_RNA) where: Base-Base interactions energy: -224.346 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.105 local terms energy: -99.312081 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -23.997 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -296.976811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.976811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.976811 (E_RNA) where: Base-Base interactions energy: -202.790 where: short stacking energy: -84.839 Base-Backbone interact. energy: 0.149 local terms energy: -94.336080 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -22.754 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -285.991540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.991540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.991540 (E_RNA) where: Base-Base interactions energy: -199.903 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.006 local terms energy: -86.081970 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -305.090800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.090800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090800 (E_RNA) where: Base-Base interactions energy: -207.381 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.006 local terms energy: -97.703527 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -277.521525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.521525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.521525 (E_RNA) where: Base-Base interactions energy: -191.506 where: short stacking energy: -74.490 Base-Backbone interact. energy: -0.030 local terms energy: -85.985472 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -291.204630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.204630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.204630 (E_RNA) where: Base-Base interactions energy: -203.845 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.003 local terms energy: -87.357239 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -287.317214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.317214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.317214 (E_RNA) where: Base-Base interactions energy: -192.454 where: short stacking energy: -82.902 Base-Backbone interact. energy: 0.178 local terms energy: -95.041390 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -96.537426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.537426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.537426 (E_RNA) where: Base-Base interactions energy: -33.560 where: short stacking energy: -17.208 Base-Backbone interact. energy: -0.035 local terms energy: -62.943009 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -325.889230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.889230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.889230 (E_RNA) where: Base-Base interactions energy: -228.828 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.505 local terms energy: -96.556276 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -27.455 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: 380 Temperature: 0.950000 Total energy: -324.096833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.096833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.096833 (E_RNA) where: Base-Base interactions energy: -221.482 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.316 local terms energy: -102.299101 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -305.016825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.016825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.016825 (E_RNA) where: Base-Base interactions energy: -215.314 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.061 local terms energy: -89.642246 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -10.434 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -312.564375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.564375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.564375 (E_RNA) where: Base-Base interactions energy: -207.479 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.059 local terms energy: -105.026174 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.500 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: 380 Temperature: 1.100000 Total energy: -312.045752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.045752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.045752 (E_RNA) where: Base-Base interactions energy: -211.319 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.011 local terms energy: -100.715229 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -302.517644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.517644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.517644 (E_RNA) where: Base-Base interactions energy: -220.584 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.153 local terms energy: -81.780941 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -290.531448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.531448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.531448 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.126 local terms energy: -80.968655 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -278.436593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.436593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.436593 (E_RNA) where: Base-Base interactions energy: -199.563 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.706 local terms energy: -78.167453 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -249.723959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.723959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.723959 (E_RNA) where: Base-Base interactions energy: -178.417 where: short stacking energy: -75.729 Base-Backbone interact. energy: -0.178 local terms energy: -71.128689 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -94.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.287251 (E_RNA) where: Base-Base interactions energy: -33.814 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.239 local terms energy: -60.234909 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -328.667387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.667387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.667387 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.242 local terms energy: -107.150784 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -318.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.375400 (E_RNA) where: Base-Base interactions energy: -216.314 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.094 local terms energy: -101.967667 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -28.877 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: 381 Temperature: 1.000000 Total energy: -331.128341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.128341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.128341 (E_RNA) where: Base-Base interactions energy: -235.141 where: short stacking energy: -89.266 Base-Backbone interact. energy: -0.981 local terms energy: -95.006006 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -28.379 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -305.119450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.119450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.119450 (E_RNA) where: Base-Base interactions energy: -207.351 where: short stacking energy: -93.685 Base-Backbone interact. energy: 1.507 local terms energy: -99.275927 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -316.546777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.546777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.546777 (E_RNA) where: Base-Base interactions energy: -220.761 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.415 local terms energy: -95.369916 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -302.721787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.721787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.721787 (E_RNA) where: Base-Base interactions energy: -208.257 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.100 local terms energy: -94.364826 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -22.733 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -293.222605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.222605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.222605 (E_RNA) where: Base-Base interactions energy: -203.849 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.067 local terms energy: -89.306253 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -21.784 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -298.399294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.399294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.399294 (E_RNA) where: Base-Base interactions energy: -204.619 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.117 local terms energy: -93.662847 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -224.426879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426879 (E_RNA) where: Base-Base interactions energy: -160.513 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.084 local terms energy: -63.830536 where: bonds (distance) C4'-P energy: -5.337 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -94.005968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.005968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.005968 (E_RNA) where: Base-Base interactions energy: -35.924 where: short stacking energy: -35.924 Base-Backbone interact. energy: -0.307 local terms energy: -57.775153 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -4.363 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -329.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.163362 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -99.221 Base-Backbone interact. energy: -1.057 local terms energy: -99.566033 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -330.157286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.157286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.157286 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -99.985 Base-Backbone interact. energy: -0.891 local terms energy: -104.528937 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -321.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.979390 (E_RNA) where: Base-Base interactions energy: -221.379 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.284 local terms energy: -100.315595 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -315.150493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.150493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.150493 (E_RNA) where: Base-Base interactions energy: -221.472 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.162 local terms energy: -93.515791 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -300.866112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.866112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.866112 (E_RNA) where: Base-Base interactions energy: -218.643 where: short stacking energy: -85.476 Base-Backbone interact. energy: -0.161 local terms energy: -82.062217 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -24.748 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -298.772727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.772727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.772727 (E_RNA) where: Base-Base interactions energy: -204.491 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.002 local terms energy: -94.279149 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -294.416217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.416217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.416217 (E_RNA) where: Base-Base interactions energy: -200.007 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.173 local terms energy: -94.236560 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -267.622146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.622146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.622146 (E_RNA) where: Base-Base interactions energy: -183.197 where: short stacking energy: -77.804 Base-Backbone interact. energy: -0.015 local terms energy: -84.409720 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -21.514 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -223.204027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.204027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.204027 (E_RNA) where: Base-Base interactions energy: -147.404 where: short stacking energy: -55.233 Base-Backbone interact. energy: -0.277 local terms energy: -75.523288 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -108.026324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.026324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.026324 (E_RNA) where: Base-Base interactions energy: -45.978 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.433 local terms energy: -61.615451 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -327.275089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.275089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275089 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.278 local terms energy: -100.626778 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -332.535218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.535218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.535218 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.207 local terms energy: -104.271480 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.728 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: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -321.738690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.738690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738690 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.003 local terms energy: -98.344274 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -316.233388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.233388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.233388 (E_RNA) where: Base-Base interactions energy: -219.248 where: short stacking energy: -95.697 Base-Backbone interact. energy: -0.102 local terms energy: -96.883345 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -13.178 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -301.386957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.386957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.386957 (E_RNA) where: Base-Base interactions energy: -211.620 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.014 local terms energy: -89.752945 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -23.547 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -292.492132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.492132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.492132 (E_RNA) where: Base-Base interactions energy: -207.722 where: short stacking energy: -88.266 Base-Backbone interact. energy: -0.515 local terms energy: -84.256020 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -296.971264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.971264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.971264 (E_RNA) where: Base-Base interactions energy: -212.405 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.418 local terms energy: -84.148086 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -275.758601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.758601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.758601 (E_RNA) where: Base-Base interactions energy: -207.953 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.037 local terms energy: -67.768478 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -18.259 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -223.887732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.887732 (E_RNA) where: Base-Base interactions energy: -144.669 where: short stacking energy: -67.142 Base-Backbone interact. energy: -0.213 local terms energy: -79.005732 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -95.960455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.960455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.960455 (E_RNA) where: Base-Base interactions energy: -34.128 where: short stacking energy: -13.958 Base-Backbone interact. energy: -0.482 local terms energy: -61.351113 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: 4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -330.676384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.676384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.676384 (E_RNA) where: Base-Base interactions energy: -232.640 where: short stacking energy: -98.196 Base-Backbone interact. energy: 0.800 local terms energy: -98.835933 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -24.252 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -327.990523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.990523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.990523 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -96.330 Base-Backbone interact. energy: 0.192 local terms energy: -96.481414 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -329.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.853939 (E_RNA) where: Base-Base interactions energy: -227.754 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.016 local terms energy: -102.084761 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -26.253 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -317.216585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.216585 (E_RNA) where: Base-Base interactions energy: -218.211 where: short stacking energy: -94.560 Base-Backbone interact. energy: -0.003 local terms energy: -99.002351 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -305.988611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.988611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.988611 (E_RNA) where: Base-Base interactions energy: -207.554 where: short stacking energy: -90.590 Base-Backbone interact. energy: -0.032 local terms energy: -98.402842 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -296.180901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.180901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.180901 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.249 local terms energy: -95.039852 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -282.228940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.228940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.228940 (E_RNA) where: Base-Base interactions energy: -202.064 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.031 local terms energy: -80.133643 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -283.325141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.325141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.325141 (E_RNA) where: Base-Base interactions energy: -200.034 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.109 local terms energy: -83.181980 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -221.856487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.856487 (E_RNA) where: Base-Base interactions energy: -154.201 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.239 local terms energy: -67.415859 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -87.095783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.095783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.095783 (E_RNA) where: Base-Base interactions energy: -32.622 where: short stacking energy: -28.950 Base-Backbone interact. energy: 1.034 local terms energy: -55.507479 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -337.927877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.927877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.927877 (E_RNA) where: Base-Base interactions energy: -237.209 where: short stacking energy: -94.271 Base-Backbone interact. energy: -0.009 local terms energy: -100.709893 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -27.223 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -328.711204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711204 (E_RNA) where: Base-Base interactions energy: -228.200 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.160 local terms energy: -100.351856 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -26.871 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -322.031452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.031452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.031452 (E_RNA) where: Base-Base interactions energy: -226.313 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.000 local terms energy: -95.717747 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -313.255127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.255127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.255127 (E_RNA) where: Base-Base interactions energy: -217.645 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.025 local terms energy: -95.584767 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -26.147 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -292.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.405584 (E_RNA) where: Base-Base interactions energy: -208.959 where: short stacking energy: -76.142 Base-Backbone interact. energy: 0.130 local terms energy: -83.577126 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -18.780 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -285.414226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.414226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.414226 (E_RNA) where: Base-Base interactions energy: -205.388 where: short stacking energy: -84.850 Base-Backbone interact. energy: 1.059 local terms energy: -81.085477 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -295.899349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.899349 (E_RNA) where: Base-Base interactions energy: -213.705 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.179 local terms energy: -82.015582 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -269.430610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.430610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.430610 (E_RNA) where: Base-Base interactions energy: -190.827 where: short stacking energy: -70.550 Base-Backbone interact. energy: -0.133 local terms energy: -78.470596 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -262.908871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.908871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.908871 (E_RNA) where: Base-Base interactions energy: -189.017 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.193 local terms energy: -73.699312 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -85.994436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.994436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.994436 (E_RNA) where: Base-Base interactions energy: -36.599 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.901 local terms energy: -48.493958 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: 0.981 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -323.870621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.870621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.870621 (E_RNA) where: Base-Base interactions energy: -228.922 where: short stacking energy: -97.204 Base-Backbone interact. energy: -0.005 local terms energy: -94.944483 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -11.283 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -337.151665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.151665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.151665 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.218 local terms energy: -90.821658 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -325.116258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.116258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.116258 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.014 local terms energy: -94.739326 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -318.591623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.591623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.591623 (E_RNA) where: Base-Base interactions energy: -216.524 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.329 local terms energy: -101.738302 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -23.165 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -301.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.502952 (E_RNA) where: Base-Base interactions energy: -204.579 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.054 local terms energy: -96.869934 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -23.964 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -282.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.843583 (E_RNA) where: Base-Base interactions energy: -197.596 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.025 local terms energy: -85.222661 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -290.898971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.898971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.898971 (E_RNA) where: Base-Base interactions energy: -207.097 where: short stacking energy: -82.070 Base-Backbone interact. energy: -0.341 local terms energy: -83.460466 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -22.175 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -274.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.595743 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.035 local terms energy: -84.344187 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -259.237531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.237531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.237531 (E_RNA) where: Base-Base interactions energy: -181.127 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.152 local terms energy: -77.958430 where: bonds (distance) C4'-P energy: -7.923 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -99.634588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.634588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.634588 (E_RNA) where: Base-Base interactions energy: -43.049 where: short stacking energy: -26.872 Base-Backbone interact. energy: -0.272 local terms energy: -56.313001 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -327.786148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.786148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.786148 (E_RNA) where: Base-Base interactions energy: -228.668 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.125 local terms energy: -98.992559 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -26.628 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -335.283604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.283604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.283604 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.014 local terms energy: -96.384741 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -322.723420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.723420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.723420 (E_RNA) where: Base-Base interactions energy: -225.769 where: short stacking energy: -95.370 Base-Backbone interact. energy: -0.122 local terms energy: -96.832383 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -311.252028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.252028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.252028 (E_RNA) where: Base-Base interactions energy: -212.499 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.131 local terms energy: -98.621265 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -319.319035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.319035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.319035 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -97.469 Base-Backbone interact. energy: 0.757 local terms energy: -99.044631 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -28.866 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -304.250545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.250545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.250545 (E_RNA) where: Base-Base interactions energy: -217.307 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.012 local terms energy: -86.931959 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -296.408358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.408358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.408358 (E_RNA) where: Base-Base interactions energy: -206.652 where: short stacking energy: -84.940 Base-Backbone interact. energy: -0.479 local terms energy: -89.277911 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -280.965287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.965287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.965287 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -77.345 Base-Backbone interact. energy: -0.314 local terms energy: -85.728125 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -272.725150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.725150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.725150 (E_RNA) where: Base-Base interactions energy: -192.692 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.199 local terms energy: -79.834298 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -110.634550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.634550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.634550 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -44.181 Base-Backbone interact. energy: 1.675 local terms energy: -63.345842 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -333.485172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.485172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.485172 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.003 local terms energy: -101.867417 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -28.127 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -325.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.338561 (E_RNA) where: Base-Base interactions energy: -232.282 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.518 local terms energy: -92.538972 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -318.883110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.883110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.883110 (E_RNA) where: Base-Base interactions energy: -215.170 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.139 local terms energy: -103.573977 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -30.452 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: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -317.651145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.651145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.651145 (E_RNA) where: Base-Base interactions energy: -222.678 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.113 local terms energy: -94.859837 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -313.693167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.693167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.693167 (E_RNA) where: Base-Base interactions energy: -213.876 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.569 local terms energy: -99.248479 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -293.697712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.697712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.697712 (E_RNA) where: Base-Base interactions energy: -213.584 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.222 local terms energy: -79.891493 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -286.455627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.455627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.455627 (E_RNA) where: Base-Base interactions energy: -195.643 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.077 local terms energy: -90.735628 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -295.640577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.640577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.640577 (E_RNA) where: Base-Base interactions energy: -204.952 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.256 local terms energy: -90.432637 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -19.516 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -291.150883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.150883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.150883 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -78.869 Base-Backbone interact. energy: 0.699 local terms energy: -82.321846 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -98.461946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.461946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.461946 (E_RNA) where: Base-Base interactions energy: -33.480 where: short stacking energy: -28.286 Base-Backbone interact. energy: 1.729 local terms energy: -66.710399 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -331.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.123559 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.044 local terms energy: -95.287330 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -26.909 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -326.883877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.883877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.883877 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -87.144 Base-Backbone interact. energy: -1.077 local terms energy: -100.152694 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -21.569 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -322.433480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.433480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.433480 (E_RNA) where: Base-Base interactions energy: -219.168 where: short stacking energy: -87.403 Base-Backbone interact. energy: -1.305 local terms energy: -101.960806 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -320.292827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.292827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.292827 (E_RNA) where: Base-Base interactions energy: -222.273 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.076 local terms energy: -97.943798 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -319.381688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.381688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.381688 (E_RNA) where: Base-Base interactions energy: -230.086 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.336 local terms energy: -88.959524 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -275.008898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.008898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.008898 (E_RNA) where: Base-Base interactions energy: -183.773 where: short stacking energy: -74.609 Base-Backbone interact. energy: 0.771 local terms energy: -92.006912 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -275.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.000599 (E_RNA) where: Base-Base interactions energy: -177.625 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.165 local terms energy: -97.210329 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -291.001206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.001206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001206 (E_RNA) where: Base-Base interactions energy: -207.931 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.348 local terms energy: -82.722899 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -21.723 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -267.106473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.106473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.106473 (E_RNA) where: Base-Base interactions energy: -191.920 where: short stacking energy: -75.198 Base-Backbone interact. energy: -0.329 local terms energy: -74.857586 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -96.109697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109697 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.268 local terms energy: -59.792504 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -330.225802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.225802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.225802 (E_RNA) where: Base-Base interactions energy: -228.631 where: short stacking energy: -104.807 Base-Backbone interact. energy: -1.147 local terms energy: -100.448223 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -29.322 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -325.550915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.550915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.550915 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -94.273 Base-Backbone interact. energy: -0.373 local terms energy: -98.674405 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -317.947011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.947011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.947011 (E_RNA) where: Base-Base interactions energy: -216.060 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.030 local terms energy: -101.856611 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -28.523 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -323.292826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.292826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.292826 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.576 local terms energy: -94.022562 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -315.573907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.573907 (E_RNA) where: Base-Base interactions energy: -212.459 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.007 local terms energy: -103.107817 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -304.554867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.554867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.554867 (E_RNA) where: Base-Base interactions energy: -211.187 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.483 local terms energy: -92.884419 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -14.979 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -283.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.713070 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.165 local terms energy: -88.612930 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -291.589912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.589912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.589912 (E_RNA) where: Base-Base interactions energy: -198.016 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.171 local terms energy: -93.402943 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -263.945938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.945938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.945938 (E_RNA) where: Base-Base interactions energy: -184.248 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.026 local terms energy: -79.671687 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -8.285 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -85.360549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.360549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.360549 (E_RNA) where: Base-Base interactions energy: -23.118 where: short stacking energy: -22.773 Base-Backbone interact. energy: 1.076 local terms energy: -63.318853 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -330.615807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.615807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.615807 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.010 local terms energy: -108.122375 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -329.703042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.703042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.703042 (E_RNA) where: Base-Base interactions energy: -228.326 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.281 local terms energy: -101.095320 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -319.119015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.119015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.119015 (E_RNA) where: Base-Base interactions energy: -218.186 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.046 local terms energy: -100.886780 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -318.435376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.435376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.435376 (E_RNA) where: Base-Base interactions energy: -230.234 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.125 local terms energy: -88.076517 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -297.713333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.713333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.713333 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -90.004 Base-Backbone interact. energy: -0.131 local terms energy: -84.683834 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -295.910545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.910545 (E_RNA) where: Base-Base interactions energy: -204.341 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.219 local terms energy: -91.350285 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -299.257792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.257792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.257792 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.008 local terms energy: -93.909483 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -286.163764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.163764 (E_RNA) where: Base-Base interactions energy: -202.849 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.261 local terms energy: -83.054169 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -242.830507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.830507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.830507 (E_RNA) where: Base-Base interactions energy: -162.514 where: short stacking energy: -72.948 Base-Backbone interact. energy: -0.027 local terms energy: -80.289546 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -22.067 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -98.232970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.232970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.232970 (E_RNA) where: Base-Base interactions energy: -37.538 where: short stacking energy: -33.582 Base-Backbone interact. energy: -0.649 local terms energy: -60.046139 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -0.646 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -331.527433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.527433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.527433 (E_RNA) where: Base-Base interactions energy: -235.108 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.119 local terms energy: -96.300343 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -329.752386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.752386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.752386 (E_RNA) where: Base-Base interactions energy: -236.952 where: short stacking energy: -88.495 Base-Backbone interact. energy: -1.672 local terms energy: -91.128254 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -318.585027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.585027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.585027 (E_RNA) where: Base-Base interactions energy: -219.932 where: short stacking energy: -98.149 Base-Backbone interact. energy: -0.054 local terms energy: -98.598996 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -312.364474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.364474 (E_RNA) where: Base-Base interactions energy: -221.209 where: short stacking energy: -95.131 Base-Backbone interact. energy: -0.082 local terms energy: -91.073731 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -314.087875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.087875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.087875 (E_RNA) where: Base-Base interactions energy: -220.309 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.377 local terms energy: -93.402193 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -302.876118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.876118 (E_RNA) where: Base-Base interactions energy: -214.173 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.532 local terms energy: -88.171636 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -23.065 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -293.708815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.708815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.708815 (E_RNA) where: Base-Base interactions energy: -209.951 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.316 local terms energy: -83.441351 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -290.532950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.532950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.532950 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -79.124 Base-Backbone interact. energy: -0.518 local terms energy: -82.470382 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -243.755344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.755344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.755344 (E_RNA) where: Base-Base interactions energy: -168.808 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.068 local terms energy: -74.879731 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -91.282338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.282338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282338 (E_RNA) where: Base-Base interactions energy: -30.804 where: short stacking energy: -20.375 Base-Backbone interact. energy: -0.594 local terms energy: -59.883837 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -339.146356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.146356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.146356 (E_RNA) where: Base-Base interactions energy: -230.248 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.001 local terms energy: -108.897357 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -327.946813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.946813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.946813 (E_RNA) where: Base-Base interactions energy: -236.944 where: short stacking energy: -87.148 Base-Backbone interact. energy: -0.515 local terms energy: -90.487566 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -319.569723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.569723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.569723 (E_RNA) where: Base-Base interactions energy: -220.726 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.269 local terms energy: -98.574505 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -23.239 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -313.060733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.060733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.060733 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.044 local terms energy: -87.308633 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -304.423165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.423165 (E_RNA) where: Base-Base interactions energy: -216.978 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.021 local terms energy: -87.423489 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -294.306640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306640 (E_RNA) where: Base-Base interactions energy: -203.050 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.065 local terms energy: -91.191949 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -295.015420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.015420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.015420 (E_RNA) where: Base-Base interactions energy: -205.588 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.002 local terms energy: -89.425021 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -251.087717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.087717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.087717 (E_RNA) where: Base-Base interactions energy: -179.539 where: short stacking energy: -77.489 Base-Backbone interact. energy: 4.261 local terms energy: -75.810267 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -7.407 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -19.113 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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -275.232143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.232143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.232143 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.110 local terms energy: -73.530282 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -91.558083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.558083 (E_RNA) where: Base-Base interactions energy: -26.292 where: short stacking energy: -24.434 Base-Backbone interact. energy: -0.342 local terms energy: -64.924197 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -323.408411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.408411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.408411 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.574 local terms energy: -89.016011 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -323.842067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.842067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.842067 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.069 local terms energy: -100.753369 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -324.946879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.946879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.946879 (E_RNA) where: Base-Base interactions energy: -228.770 where: short stacking energy: -83.794 Base-Backbone interact. energy: -0.724 local terms energy: -95.452904 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -311.437580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437580 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -89.523 Base-Backbone interact. energy: -0.092 local terms energy: -88.325686 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -284.128665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.128665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.128665 (E_RNA) where: Base-Base interactions energy: -196.030 where: short stacking energy: -78.644 Base-Backbone interact. energy: -0.104 local terms energy: -87.993776 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -20.640 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -302.881509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881509 (E_RNA) where: Base-Base interactions energy: -216.889 where: short stacking energy: -80.881 Base-Backbone interact. energy: -0.558 local terms energy: -85.433821 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -288.128956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.128956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.128956 (E_RNA) where: Base-Base interactions energy: -205.694 where: short stacking energy: -82.211 Base-Backbone interact. energy: -0.227 local terms energy: -82.208377 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -21.816 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -239.809563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.809563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.809563 (E_RNA) where: Base-Base interactions energy: -170.754 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.130 local terms energy: -68.925405 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -15.930 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -286.149406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.149406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.149406 (E_RNA) where: Base-Base interactions energy: -189.091 where: short stacking energy: -81.549 Base-Backbone interact. energy: -1.002 local terms energy: -96.056081 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -21.759 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: 394 Temperature: 1.350000 Total energy: -88.806940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.806940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.806940 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -32.382 Base-Backbone interact. energy: 3.362 local terms energy: -55.202670 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -333.399602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.399602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.399602 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.117 local terms energy: -95.680865 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -327.888976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.888976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.888976 (E_RNA) where: Base-Base interactions energy: -226.110 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.462 local terms energy: -101.317564 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -316.541213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.541213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.541213 (E_RNA) where: Base-Base interactions energy: -221.559 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.176 local terms energy: -94.806328 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -311.452814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452814 (E_RNA) where: Base-Base interactions energy: -226.397 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.599 local terms energy: -84.457082 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -24.716 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -318.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.711840 (E_RNA) where: Base-Base interactions energy: -227.475 where: short stacking energy: -88.397 Base-Backbone interact. energy: -0.003 local terms energy: -91.234280 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -300.937314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.937314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.937314 (E_RNA) where: Base-Base interactions energy: -208.689 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.097 local terms energy: -92.151380 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -282.013287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.013287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.013287 (E_RNA) where: Base-Base interactions energy: -193.649 where: short stacking energy: -81.581 Base-Backbone interact. energy: 0.004 local terms energy: -88.368848 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -24.782 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -269.010751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.010751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.010751 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.484 local terms energy: -89.227918 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -267.755028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755028 (E_RNA) where: Base-Base interactions energy: -182.885 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.163 local terms energy: -84.706549 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -97.423630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.423630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.423630 (E_RNA) where: Base-Base interactions energy: -41.228 where: short stacking energy: -38.707 Base-Backbone interact. energy: -0.552 local terms energy: -55.643375 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -323.710204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.710204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.710204 (E_RNA) where: Base-Base interactions energy: -223.139 where: short stacking energy: -100.335 Base-Backbone interact. energy: 0.607 local terms energy: -101.178060 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -325.588697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.588697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588697 (E_RNA) where: Base-Base interactions energy: -227.539 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.043 local terms energy: -98.006842 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.262 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -316.161757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.161757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.161757 (E_RNA) where: Base-Base interactions energy: -219.035 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.024 local terms energy: -97.102986 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -314.106038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.106038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.106038 (E_RNA) where: Base-Base interactions energy: -221.036 where: short stacking energy: -87.586 Base-Backbone interact. energy: 1.095 local terms energy: -94.164723 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -316.965834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.965834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.965834 (E_RNA) where: Base-Base interactions energy: -218.329 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.878 local terms energy: -97.758718 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -26.232 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -310.642956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.642956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.642956 (E_RNA) where: Base-Base interactions energy: -219.474 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.112 local terms energy: -91.057038 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -280.243246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.243246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.243246 (E_RNA) where: Base-Base interactions energy: -188.254 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.172 local terms energy: -91.817075 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -294.247618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.247618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.247618 (E_RNA) where: Base-Base interactions energy: -205.335 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.003 local terms energy: -88.909958 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -248.178777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.178777 (E_RNA) where: Base-Base interactions energy: -173.829 where: short stacking energy: -73.513 Base-Backbone interact. energy: -0.099 local terms energy: -74.250741 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -22.316 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: 396 Temperature: 1.350000 Total energy: -99.690877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.690877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.690877 (E_RNA) where: Base-Base interactions energy: -42.120 where: short stacking energy: -35.007 Base-Backbone interact. energy: -0.105 local terms energy: -57.466424 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -1.568 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -325.755166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.755166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.755166 (E_RNA) where: Base-Base interactions energy: -227.572 where: short stacking energy: -95.285 Base-Backbone interact. energy: -1.518 local terms energy: -96.665112 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -328.198253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.198253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.198253 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.006 local terms energy: -92.650238 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -28.288 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -323.888485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.888485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.888485 (E_RNA) where: Base-Base interactions energy: -231.156 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.052 local terms energy: -92.680735 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -310.692516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.692516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.692516 (E_RNA) where: Base-Base interactions energy: -217.616 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.660 local terms energy: -92.416908 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -27.510 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: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -308.157774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.157774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.157774 (E_RNA) where: Base-Base interactions energy: -215.543 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.674 local terms energy: -91.940684 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -16.035 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -300.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.997087 (E_RNA) where: Base-Base interactions energy: -210.859 where: short stacking energy: -91.836 Base-Backbone interact. energy: -0.124 local terms energy: -90.014210 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -295.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.422572 (E_RNA) where: Base-Base interactions energy: -200.284 where: short stacking energy: -81.358 Base-Backbone interact. energy: 0.685 local terms energy: -95.823478 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -289.041736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.041736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.041736 (E_RNA) where: Base-Base interactions energy: -197.378 where: short stacking energy: -89.974 Base-Backbone interact. energy: 0.593 local terms energy: -92.257112 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -24.260 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -282.339798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.339798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.339798 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.022 local terms energy: -76.499960 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -19.528 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -91.998975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.998975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.998975 (E_RNA) where: Base-Base interactions energy: -33.817 where: short stacking energy: -33.817 Base-Backbone interact. energy: -0.161 local terms energy: -58.021595 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -327.852573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.852573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.852573 (E_RNA) where: Base-Base interactions energy: -232.017 where: short stacking energy: -97.236 Base-Backbone interact. energy: 1.236 local terms energy: -97.071274 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -324.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.791920 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.042 local terms energy: -92.480597 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -320.479685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.479685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.479685 (E_RNA) where: Base-Base interactions energy: -220.703 where: short stacking energy: -92.737 Base-Backbone interact. energy: -0.001 local terms energy: -99.776219 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -28.829 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -316.578948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.578948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.578948 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.168 local terms energy: -97.215165 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -301.126003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.126003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126003 (E_RNA) where: Base-Base interactions energy: -211.506 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.184 local terms energy: -89.435645 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -305.150222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.150222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.150222 (E_RNA) where: Base-Base interactions energy: -213.763 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.094 local terms energy: -91.293631 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -301.315302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.315302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.315302 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.395 local terms energy: -82.856786 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -26.094 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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -289.583707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.583707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.583707 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.112 local terms energy: -81.999332 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -9.430 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -24.499 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -277.889918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889918 (E_RNA) where: Base-Base interactions energy: -195.215 where: short stacking energy: -86.044 Base-Backbone interact. energy: -0.041 local terms energy: -82.634056 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -86.049074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.049074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.049074 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.319 local terms energy: -51.838203 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -330.135582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.135582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.135582 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.372 local terms energy: -98.849820 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -27.352 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -325.064765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.064765 (E_RNA) where: Base-Base interactions energy: -223.352 where: short stacking energy: -91.427 Base-Backbone interact. energy: -0.047 local terms energy: -101.665987 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -330.706584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.706584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.706584 (E_RNA) where: Base-Base interactions energy: -224.274 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.001 local terms energy: -106.431587 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -28.410 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -313.495444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.495444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.495444 (E_RNA) where: Base-Base interactions energy: -221.655 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.001 local terms energy: -91.839412 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -25.017 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -312.145183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.145183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.145183 (E_RNA) where: Base-Base interactions energy: -211.009 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.005 local terms energy: -101.130297 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -25.297 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -304.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.343591 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.108 local terms energy: -97.805570 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -282.433898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.433898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.433898 (E_RNA) where: Base-Base interactions energy: -197.655 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.018 local terms energy: -84.760927 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -24.502 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -283.692567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.692567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.692567 (E_RNA) where: Base-Base interactions energy: -193.098 where: short stacking energy: -76.654 Base-Backbone interact. energy: -0.939 local terms energy: -89.655417 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -278.218162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.218162 (E_RNA) where: Base-Base interactions energy: -188.807 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.073 local terms energy: -89.338849 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -87.966634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.966634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.966634 (E_RNA) where: Base-Base interactions energy: -30.956 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.619 local terms energy: -56.391979 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -329.827599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.827599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.827599 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.024 local terms energy: -102.642169 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -326.623386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.623386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.623386 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.123 local terms energy: -90.879178 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -22.614 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: -321.885596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.885596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.885596 (E_RNA) where: Base-Base interactions energy: -231.732 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.659 local terms energy: -89.494886 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -319.193677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.193677 (E_RNA) where: Base-Base interactions energy: -232.051 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.246 local terms energy: -86.897182 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -315.878775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.878775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.878775 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.097 local terms energy: -95.499167 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -300.513923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.513923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.513923 (E_RNA) where: Base-Base interactions energy: -203.196 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.011 local terms energy: -97.306579 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -281.700314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.700314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.700314 (E_RNA) where: Base-Base interactions energy: -193.488 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.288 local terms energy: -87.923868 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -274.437185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.437185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.437185 (E_RNA) where: Base-Base interactions energy: -187.377 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.167 local terms energy: -86.892582 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -281.063664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.063664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.063664 (E_RNA) where: Base-Base interactions energy: -198.877 where: short stacking energy: -80.907 Base-Backbone interact. energy: -0.002 local terms energy: -82.184029 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -91.557483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.557483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.557483 (E_RNA) where: Base-Base interactions energy: -29.692 where: short stacking energy: -28.681 Base-Backbone interact. energy: 0.009 local terms energy: -61.873719 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -6.040 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -322.806455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.806455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.806455 (E_RNA) where: Base-Base interactions energy: -231.399 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.210 local terms energy: -91.197518 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -27.106 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: 401 Temperature: 0.950000 Total energy: -322.476834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.476834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.476834 (E_RNA) where: Base-Base interactions energy: -222.890 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.237 local terms energy: -99.349931 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -23.232 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: 401 Temperature: 1.000000 Total energy: -320.227612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.227612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.227612 (E_RNA) where: Base-Base interactions energy: -226.361 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.179 local terms energy: -93.687093 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -309.623190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.623190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.623190 (E_RNA) where: Base-Base interactions energy: -218.202 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.063 local terms energy: -91.357670 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -318.682220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.682220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.682220 (E_RNA) where: Base-Base interactions energy: -226.193 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.318 local terms energy: -92.171382 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -25.248 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -286.448109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.448109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.448109 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.267 local terms energy: -84.424167 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -273.913932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.913932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.913932 (E_RNA) where: Base-Base interactions energy: -191.565 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.050 local terms energy: -82.298669 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -310.724399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.724399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.724399 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.014 local terms energy: -97.787816 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -279.674686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.674686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.674686 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -84.909 Base-Backbone interact. energy: -0.315 local terms energy: -85.163708 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -94.471026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.471026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.471026 (E_RNA) where: Base-Base interactions energy: -44.604 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.198 local terms energy: -49.669217 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -320.678264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.678264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.678264 (E_RNA) where: Base-Base interactions energy: -223.681 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.144 local terms energy: -96.853081 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -24.247 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -326.836269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.836269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.836269 (E_RNA) where: Base-Base interactions energy: -224.132 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.053 local terms energy: -102.651190 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -317.731742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.731742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.731742 (E_RNA) where: Base-Base interactions energy: -221.162 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.124 local terms energy: -96.446309 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -27.015 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -315.397539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.397539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.397539 (E_RNA) where: Base-Base interactions energy: -222.094 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.181 local terms energy: -93.122420 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -301.970341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.970341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.970341 (E_RNA) where: Base-Base interactions energy: -219.105 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.421 local terms energy: -82.445281 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -9.899 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -297.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.405584 (E_RNA) where: Base-Base interactions energy: -205.308 where: short stacking energy: -82.519 Base-Backbone interact. energy: 3.292 local terms energy: -95.389161 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -282.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.980826 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.070 local terms energy: -88.601085 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -277.735213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.735213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.735213 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.065 local terms energy: -85.841424 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.931 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -268.471014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.471014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.471014 (E_RNA) where: Base-Base interactions energy: -197.192 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.594 local terms energy: -70.684913 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -94.840906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.840906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.840906 (E_RNA) where: Base-Base interactions energy: -40.175 where: short stacking energy: -27.045 Base-Backbone interact. energy: -0.533 local terms energy: -54.132364 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -323.751665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.751665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.751665 (E_RNA) where: Base-Base interactions energy: -226.257 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.217 local terms energy: -97.277657 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -323.792252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.792252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.792252 (E_RNA) where: Base-Base interactions energy: -223.115 where: short stacking energy: -90.143 Base-Backbone interact. energy: -0.594 local terms energy: -100.083587 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -323.675969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.675969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.675969 (E_RNA) where: Base-Base interactions energy: -234.123 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.466 local terms energy: -89.087261 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -25.432 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: 403 Temperature: 1.050000 Total energy: -309.837068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.837068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.837068 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.687 local terms energy: -90.527767 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -20.801 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -309.456197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.456197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.456197 (E_RNA) where: Base-Base interactions energy: -218.378 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.726 local terms energy: -90.351401 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -303.357879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.357879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.357879 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.024 local terms energy: -82.962701 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -22.962 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -294.005866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.005866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.005866 (E_RNA) where: Base-Base interactions energy: -210.279 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.945 local terms energy: -82.781892 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -296.104317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.104317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.104317 (E_RNA) where: Base-Base interactions energy: -213.289 where: short stacking energy: -91.651 Base-Backbone interact. energy: -0.030 local terms energy: -82.785541 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -271.901247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901247 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -84.023 Base-Backbone interact. energy: 0.693 local terms energy: -83.830767 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -92.888096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.888096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.888096 (E_RNA) where: Base-Base interactions energy: -39.093 where: short stacking energy: -31.961 Base-Backbone interact. energy: 0.279 local terms energy: -54.074711 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -1.121 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -332.144827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.144827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.144827 (E_RNA) where: Base-Base interactions energy: -225.822 where: short stacking energy: -97.234 Base-Backbone interact. energy: -0.005 local terms energy: -106.317397 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -31.429 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: 404 Temperature: 0.950000 Total energy: -330.541471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.541471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.541471 (E_RNA) where: Base-Base interactions energy: -230.450 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.008 local terms energy: -100.082741 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -322.078184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.078184 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -87.410 Base-Backbone interact. energy: -1.346 local terms energy: -90.213920 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -312.204739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.204739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.204739 (E_RNA) where: Base-Base interactions energy: -209.013 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.045 local terms energy: -103.146805 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -313.184006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184006 (E_RNA) where: Base-Base interactions energy: -212.991 where: short stacking energy: -77.782 Base-Backbone interact. energy: -0.738 local terms energy: -99.454532 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -301.163369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.163369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.163369 (E_RNA) where: Base-Base interactions energy: -209.790 where: short stacking energy: -85.015 Base-Backbone interact. energy: -0.019 local terms energy: -91.354281 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -25.452 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -289.565691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.565691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.565691 (E_RNA) where: Base-Base interactions energy: -198.553 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.376 local terms energy: -90.636774 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -301.576214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.576214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.576214 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -81.411 Base-Backbone interact. energy: -0.346 local terms energy: -91.862883 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -306.411081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.411081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.411081 (E_RNA) where: Base-Base interactions energy: -218.268 where: short stacking energy: -90.332 Base-Backbone interact. energy: 0.407 local terms energy: -88.550036 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -22.092 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -104.127596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.127596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.127596 (E_RNA) where: Base-Base interactions energy: -50.735 where: short stacking energy: -30.160 Base-Backbone interact. energy: 4.708 local terms energy: -58.099884 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -3.608 tors. eta vs tors. theta energy: -5.319 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: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -332.360716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.360716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.360716 (E_RNA) where: Base-Base interactions energy: -232.181 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.058 local terms energy: -100.121117 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -319.192465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192465 (E_RNA) where: Base-Base interactions energy: -225.970 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.121 local terms energy: -93.101140 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -24.308 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -317.542543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.542543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.542543 (E_RNA) where: Base-Base interactions energy: -229.249 where: short stacking energy: -87.467 Base-Backbone interact. energy: -0.150 local terms energy: -88.143514 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -20.709 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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -309.605346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.605346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.605346 (E_RNA) where: Base-Base interactions energy: -222.051 where: short stacking energy: -95.565 Base-Backbone interact. energy: 0.173 local terms energy: -87.727190 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -312.153780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.153780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153780 (E_RNA) where: Base-Base interactions energy: -216.968 where: short stacking energy: -94.378 Base-Backbone interact. energy: -0.002 local terms energy: -95.184221 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -24.359 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -313.749208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.749208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.749208 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.737 local terms energy: -89.140360 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -307.831063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.831063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.831063 (E_RNA) where: Base-Base interactions energy: -219.381 where: short stacking energy: -86.136 Base-Backbone interact. energy: -0.648 local terms energy: -87.801779 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -23.853 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -291.743246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.743246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.743246 (E_RNA) where: Base-Base interactions energy: -199.322 where: short stacking energy: -81.596 Base-Backbone interact. energy: -1.389 local terms energy: -91.032133 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -277.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.708172 (E_RNA) where: Base-Base interactions energy: -199.709 where: short stacking energy: -79.829 Base-Backbone interact. energy: 1.136 local terms energy: -79.135148 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -90.785607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.785607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.785607 (E_RNA) where: Base-Base interactions energy: -36.987 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.626 local terms energy: -53.172302 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -7.235 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -4.023 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -329.661979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.661979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661979 (E_RNA) where: Base-Base interactions energy: -227.198 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.031 local terms energy: -102.432986 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -26.780 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -325.845648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.845648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.845648 (E_RNA) where: Base-Base interactions energy: -218.943 where: short stacking energy: -92.582 Base-Backbone interact. energy: -0.155 local terms energy: -106.747423 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -311.006260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.006260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.006260 (E_RNA) where: Base-Base interactions energy: -211.250 where: short stacking energy: -88.838 Base-Backbone interact. energy: 0.993 local terms energy: -100.748962 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -311.048740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.048740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.048740 (E_RNA) where: Base-Base interactions energy: -216.511 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.925 local terms energy: -93.613416 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -309.088343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.088343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.088343 (E_RNA) where: Base-Base interactions energy: -216.143 where: short stacking energy: -81.105 Base-Backbone interact. energy: -0.191 local terms energy: -92.753747 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -315.698783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.698783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.698783 (E_RNA) where: Base-Base interactions energy: -214.384 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.004 local terms energy: -101.310134 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -27.973 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: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -275.175770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.175770 (E_RNA) where: Base-Base interactions energy: -193.306 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.258 local terms energy: -81.611523 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -20.703 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -303.689975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.689975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.689975 (E_RNA) where: Base-Base interactions energy: -212.566 where: short stacking energy: -85.579 Base-Backbone interact. energy: 0.489 local terms energy: -91.612821 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -287.745167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.745167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.745167 (E_RNA) where: Base-Base interactions energy: -192.848 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.116 local terms energy: -94.781152 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -92.193171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.193171 (E_RNA) where: Base-Base interactions energy: -40.103 where: short stacking energy: -29.326 Base-Backbone interact. energy: -0.585 local terms energy: -51.505317 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -330.732291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.732291 (E_RNA) where: Base-Base interactions energy: -227.358 where: short stacking energy: -100.713 Base-Backbone interact. energy: 0.160 local terms energy: -103.534940 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -330.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740624 (E_RNA) where: Base-Base interactions energy: -230.157 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.630 local terms energy: -99.953551 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -318.760197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.760197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.760197 (E_RNA) where: Base-Base interactions energy: -230.293 where: short stacking energy: -88.451 Base-Backbone interact. energy: -0.213 local terms energy: -88.254087 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -320.939760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.939760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.939760 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -96.413 Base-Backbone interact. energy: -0.004 local terms energy: -91.626831 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -302.830513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.830513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.830513 (E_RNA) where: Base-Base interactions energy: -215.396 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.093 local terms energy: -87.341681 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -293.575512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.575512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.575512 (E_RNA) where: Base-Base interactions energy: -201.360 where: short stacking energy: -82.212 Base-Backbone interact. energy: -0.117 local terms energy: -92.098450 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -22.515 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -300.370298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.370298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.370298 (E_RNA) where: Base-Base interactions energy: -209.763 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.210 local terms energy: -90.398011 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -293.356430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.356430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.356430 (E_RNA) where: Base-Base interactions energy: -210.525 where: short stacking energy: -87.434 Base-Backbone interact. energy: 0.706 local terms energy: -83.538110 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -288.499481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.499481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.499481 (E_RNA) where: Base-Base interactions energy: -195.931 where: short stacking energy: -75.061 Base-Backbone interact. energy: -0.006 local terms energy: -92.562810 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -24.345 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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -92.175656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.175656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.175656 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -27.143 Base-Backbone interact. energy: 1.293 local terms energy: -61.575718 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -330.788006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.788006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.788006 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.083 local terms energy: -104.591809 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -321.594915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.594915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.594915 (E_RNA) where: Base-Base interactions energy: -218.548 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.634 local terms energy: -102.413157 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -15.376 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -316.947564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.947564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.947564 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.014 local terms energy: -90.918818 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -24.453 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -312.131648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.131648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.131648 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.430 local terms energy: -93.019050 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -308.897177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.897177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.897177 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.282 local terms energy: -93.429632 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -21.483 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -297.067597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.067597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.067597 (E_RNA) where: Base-Base interactions energy: -204.018 where: short stacking energy: -83.386 Base-Backbone interact. energy: -0.004 local terms energy: -93.045999 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -291.160026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.160026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.160026 (E_RNA) where: Base-Base interactions energy: -201.170 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.018 local terms energy: -89.972068 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -292.909748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.909748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.909748 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.049 local terms energy: -86.473201 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -273.541563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.541563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.541563 (E_RNA) where: Base-Base interactions energy: -201.894 where: short stacking energy: -77.520 Base-Backbone interact. energy: -0.200 local terms energy: -71.447551 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -93.423246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.423246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.423246 (E_RNA) where: Base-Base interactions energy: -32.394 where: short stacking energy: -24.618 Base-Backbone interact. energy: -0.063 local terms energy: -60.966219 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -332.712058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.712058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.712058 (E_RNA) where: Base-Base interactions energy: -227.386 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.009 local terms energy: -105.317028 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -327.318409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.318409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.318409 (E_RNA) where: Base-Base interactions energy: -228.162 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.002 local terms energy: -99.154129 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -312.452865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.452865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.452865 (E_RNA) where: Base-Base interactions energy: -225.451 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.861 local terms energy: -86.141151 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -24.601 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -320.678347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.678347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.678347 (E_RNA) where: Base-Base interactions energy: -217.306 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.690 local terms energy: -102.682870 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -309.081808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.081808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.081808 (E_RNA) where: Base-Base interactions energy: -216.260 where: short stacking energy: -95.718 Base-Backbone interact. energy: 0.273 local terms energy: -93.095578 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -296.113406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.113406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.113406 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -95.573 Base-Backbone interact. energy: -0.007 local terms energy: -83.730715 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -27.286 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -290.902085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.902085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.902085 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.003 local terms energy: -90.429081 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -293.308600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.308600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.308600 (E_RNA) where: Base-Base interactions energy: -219.923 where: short stacking energy: -85.798 Base-Backbone interact. energy: 2.218 local terms energy: -75.604305 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.501 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -263.239756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.239756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.239756 (E_RNA) where: Base-Base interactions energy: -176.628 where: short stacking energy: -76.098 Base-Backbone interact. energy: -0.401 local terms energy: -86.210976 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.781 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -105.057461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.057461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.057461 (E_RNA) where: Base-Base interactions energy: -37.245 where: short stacking energy: -37.245 Base-Backbone interact. energy: -0.075 local terms energy: -67.738147 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -337.592784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.592784 (E_RNA) where: Base-Base interactions energy: -235.100 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.283 local terms energy: -102.209969 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -319.913231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.913231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.913231 (E_RNA) where: Base-Base interactions energy: -216.973 where: short stacking energy: -84.979 Base-Backbone interact. energy: -0.163 local terms energy: -102.777995 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -27.764 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: 410 Temperature: 1.000000 Total energy: -318.928636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.928636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.928636 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.113 local terms energy: -86.340508 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -304.364676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.364676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.364676 (E_RNA) where: Base-Base interactions energy: -209.771 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.298 local terms energy: -94.295868 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -307.320369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.320369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.320369 (E_RNA) where: Base-Base interactions energy: -209.874 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.183 local terms energy: -97.264121 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -303.426306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.426306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.426306 (E_RNA) where: Base-Base interactions energy: -210.545 where: short stacking energy: -86.659 Base-Backbone interact. energy: 0.631 local terms energy: -93.511883 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -302.009801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.009801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.009801 (E_RNA) where: Base-Base interactions energy: -223.149 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.034 local terms energy: -78.826698 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -22.215 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: 410 Temperature: 1.250000 Total energy: -271.364344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.364344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.364344 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.077 local terms energy: -79.225528 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -270.799471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.799471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.799471 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -76.236 Base-Backbone interact. energy: -0.014 local terms energy: -75.037430 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -92.224690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.224690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.224690 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -29.997 Base-Backbone interact. energy: -1.123 local terms energy: -52.293614 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -334.116179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.116179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.116179 (E_RNA) where: Base-Base interactions energy: -226.851 where: short stacking energy: -96.320 Base-Backbone interact. energy: -0.010 local terms energy: -107.255469 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -321.316982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.316982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.316982 (E_RNA) where: Base-Base interactions energy: -227.047 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.190 local terms energy: -94.080676 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -314.733437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.733437 (E_RNA) where: Base-Base interactions energy: -219.998 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.006 local terms energy: -94.729791 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -28.386 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -304.475309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.475309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.475309 (E_RNA) where: Base-Base interactions energy: -203.040 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.090 local terms energy: -101.345555 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -26.480 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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -306.438519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.438519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.438519 (E_RNA) where: Base-Base interactions energy: -207.612 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.000 local terms energy: -98.826201 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -27.294 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -302.835633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.835633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.835633 (E_RNA) where: Base-Base interactions energy: -210.197 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.273 local terms energy: -92.365514 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -300.636541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.636541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.636541 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.059 local terms energy: -97.112678 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -283.220642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.220642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.220642 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.239 local terms energy: -73.486496 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -24.190 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: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -254.058772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.058772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.058772 (E_RNA) where: Base-Base interactions energy: -176.197 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.289 local terms energy: -77.572361 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -90.693687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.693687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.693687 (E_RNA) where: Base-Base interactions energy: -28.907 where: short stacking energy: -25.831 Base-Backbone interact. energy: -0.393 local terms energy: -61.393599 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -11.318 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -329.098635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098635 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.153 local terms energy: -91.797509 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -323.567759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.567759 (E_RNA) where: Base-Base interactions energy: -230.178 where: short stacking energy: -96.077 Base-Backbone interact. energy: -1.079 local terms energy: -92.310211 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -24.453 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -321.391426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.391426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.391426 (E_RNA) where: Base-Base interactions energy: -221.754 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.004 local terms energy: -99.632516 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -317.360557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.360557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360557 (E_RNA) where: Base-Base interactions energy: -220.651 where: short stacking energy: -94.942 Base-Backbone interact. energy: 0.420 local terms energy: -97.128861 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -285.844928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.844928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.844928 (E_RNA) where: Base-Base interactions energy: -196.081 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.002 local terms energy: -89.762239 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -23.461 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -289.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.539917 (E_RNA) where: Base-Base interactions energy: -206.925 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.001 local terms energy: -82.614201 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -14.616 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -296.478158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.478158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.478158 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -86.942 Base-Backbone interact. energy: 0.097 local terms energy: -89.804475 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -288.625429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.625429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.625429 (E_RNA) where: Base-Base interactions energy: -203.010 where: short stacking energy: -88.227 Base-Backbone interact. energy: 0.025 local terms energy: -85.640040 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -191.371925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.371925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.371925 (E_RNA) where: Base-Base interactions energy: -124.200 where: short stacking energy: -48.077 Base-Backbone interact. energy: -0.952 local terms energy: -66.219616 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -96.484643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.484643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.484643 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.049 local terms energy: -66.910287 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -331.311366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.311366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.311366 (E_RNA) where: Base-Base interactions energy: -229.943 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.013 local terms energy: -101.354924 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -28.287 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -323.103111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.103111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.103111 (E_RNA) where: Base-Base interactions energy: -227.247 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.053 local terms energy: -95.803402 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -320.788727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.788727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.788727 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -86.361 Base-Backbone interact. energy: 0.121 local terms energy: -96.939527 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -26.132 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -315.444965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.444965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.444965 (E_RNA) where: Base-Base interactions energy: -223.956 where: short stacking energy: -94.077 Base-Backbone interact. energy: -0.007 local terms energy: -91.482217 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -24.838 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -292.288343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.288343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288343 (E_RNA) where: Base-Base interactions energy: -198.830 where: short stacking energy: -78.914 Base-Backbone interact. energy: -0.044 local terms energy: -93.414699 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -22.460 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -302.935960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.935960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.935960 (E_RNA) where: Base-Base interactions energy: -210.215 where: short stacking energy: -88.212 Base-Backbone interact. energy: -0.185 local terms energy: -92.536578 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -302.315486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.315486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.315486 (E_RNA) where: Base-Base interactions energy: -215.998 where: short stacking energy: -92.977 Base-Backbone interact. energy: -0.583 local terms energy: -85.733775 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -273.539362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.539362 (E_RNA) where: Base-Base interactions energy: -191.052 where: short stacking energy: -84.940 Base-Backbone interact. energy: -0.007 local terms energy: -82.479963 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -240.830835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.830835 (E_RNA) where: Base-Base interactions energy: -168.686 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.145 local terms energy: -71.999574 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.937 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: 413 Temperature: 1.350000 Total energy: -93.515454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.515454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.515454 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -24.107 Base-Backbone interact. energy: 0.850 local terms energy: -54.874528 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: 3.582 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -331.555238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.555238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.555238 (E_RNA) where: Base-Base interactions energy: -220.986 where: short stacking energy: -91.742 Base-Backbone interact. energy: -0.065 local terms energy: -110.503451 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -316.650770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.650770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.650770 (E_RNA) where: Base-Base interactions energy: -219.545 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.280 local terms energy: -96.826210 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -317.987873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.987873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.987873 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -100.299 Base-Backbone interact. energy: 1.109 local terms energy: -88.548077 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -304.984396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.984396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.984396 (E_RNA) where: Base-Base interactions energy: -212.733 where: short stacking energy: -86.473 Base-Backbone interact. energy: -0.812 local terms energy: -91.439588 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -20.734 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -314.861573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.861573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.861573 (E_RNA) where: Base-Base interactions energy: -222.391 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.068 local terms energy: -92.402418 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -288.331616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.331616 (E_RNA) where: Base-Base interactions energy: -199.316 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.026 local terms energy: -88.989994 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -292.243511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.243511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.243511 (E_RNA) where: Base-Base interactions energy: -204.351 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.128 local terms energy: -87.764404 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -21.538 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -271.725318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.725318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.725318 (E_RNA) where: Base-Base interactions energy: -184.074 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.049 local terms energy: -87.601524 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -240.763929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.763929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.763929 (E_RNA) where: Base-Base interactions energy: -166.785 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.002 local terms energy: -73.976830 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -116.919506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.919506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.919506 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -34.090 Base-Backbone interact. energy: 0.797 local terms energy: -61.091826 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -10.614 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -320.607215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.607215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.607215 (E_RNA) where: Base-Base interactions energy: -222.010 where: short stacking energy: -92.530 Base-Backbone interact. energy: -0.085 local terms energy: -98.511989 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -24.906 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -321.425777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.425777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.425777 (E_RNA) where: Base-Base interactions energy: -225.876 where: short stacking energy: -100.442 Base-Backbone interact. energy: -0.086 local terms energy: -95.463579 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -25.243 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -307.063360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.063360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.063360 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -87.075 Base-Backbone interact. energy: -0.006 local terms energy: -90.978255 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -22.157 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -319.813978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.813978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.813978 (E_RNA) where: Base-Base interactions energy: -217.598 where: short stacking energy: -96.073 Base-Backbone interact. energy: -0.042 local terms energy: -102.173504 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -309.370856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.370856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.370856 (E_RNA) where: Base-Base interactions energy: -215.633 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.004 local terms energy: -93.733633 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -301.845942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.845942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.845942 (E_RNA) where: Base-Base interactions energy: -208.063 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.923 local terms energy: -92.860078 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -289.158979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.158979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.158979 (E_RNA) where: Base-Base interactions energy: -200.471 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.270 local terms energy: -88.417357 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -260.116024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.116024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.116024 (E_RNA) where: Base-Base interactions energy: -173.375 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.111 local terms energy: -86.630321 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.066 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -272.218194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.218194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.218194 (E_RNA) where: Base-Base interactions energy: -192.260 where: short stacking energy: -78.938 Base-Backbone interact. energy: -0.176 local terms energy: -79.782592 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -106.040155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.040155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.040155 (E_RNA) where: Base-Base interactions energy: -51.341 where: short stacking energy: -22.825 Base-Backbone interact. energy: -0.500 local terms energy: -54.199249 where: bonds (distance) C4'-P energy: -8.120 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -333.630561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.630561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.630561 (E_RNA) where: Base-Base interactions energy: -227.578 where: short stacking energy: -104.377 Base-Backbone interact. energy: -0.000 local terms energy: -106.052759 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -333.001262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001262 (E_RNA) where: Base-Base interactions energy: -232.998 where: short stacking energy: -88.866 Base-Backbone interact. energy: -0.003 local terms energy: -100.000105 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -323.569455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.569455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.569455 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.101 local terms energy: -98.546425 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -317.376477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.376477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.376477 (E_RNA) where: Base-Base interactions energy: -223.716 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.004 local terms energy: -93.655576 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -24.957 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -315.758660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.758660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.758660 (E_RNA) where: Base-Base interactions energy: -220.279 where: short stacking energy: -94.046 Base-Backbone interact. energy: -0.009 local terms energy: -95.470393 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -298.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.089163 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.100 local terms energy: -90.876450 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -306.956204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.956204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.956204 (E_RNA) where: Base-Base interactions energy: -214.522 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.468 local terms energy: -91.965870 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -17.201 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -277.782557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.782557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.782557 (E_RNA) where: Base-Base interactions energy: -189.019 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.005 local terms energy: -88.759193 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -25.431 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -279.461301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.461301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.461301 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.163 local terms energy: -90.015394 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -94.594244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.594244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.594244 (E_RNA) where: Base-Base interactions energy: -37.394 where: short stacking energy: -31.935 Base-Backbone interact. energy: 1.872 local terms energy: -59.071327 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -330.576408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.576408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.576408 (E_RNA) where: Base-Base interactions energy: -223.901 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.003 local terms energy: -106.672066 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -324.522199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.522199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.522199 (E_RNA) where: Base-Base interactions energy: -227.833 where: short stacking energy: -94.084 Base-Backbone interact. energy: 0.229 local terms energy: -96.917439 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -29.070 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -320.981994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.981994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.981994 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.219 local terms energy: -98.682510 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -324.306478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.306478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.306478 (E_RNA) where: Base-Base interactions energy: -227.569 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.118 local terms energy: -96.618831 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -309.914076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.914076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.914076 (E_RNA) where: Base-Base interactions energy: -213.514 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.002 local terms energy: -96.397913 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -303.849320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.849320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.849320 (E_RNA) where: Base-Base interactions energy: -202.758 where: short stacking energy: -86.913 Base-Backbone interact. energy: -0.992 local terms energy: -100.099963 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -27.187 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -284.695199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.695199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.695199 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -75.081 Base-Backbone interact. energy: -0.572 local terms energy: -82.359824 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -20.712 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -291.173962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.173962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.173962 (E_RNA) where: Base-Base interactions energy: -209.503 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.022 local terms energy: -81.649014 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -263.328753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.328753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.328753 (E_RNA) where: Base-Base interactions energy: -183.866 where: short stacking energy: -78.694 Base-Backbone interact. energy: -0.515 local terms energy: -78.948139 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -91.426232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.426232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.426232 (E_RNA) where: Base-Base interactions energy: -26.016 where: short stacking energy: -21.670 Base-Backbone interact. energy: -0.160 local terms energy: -65.249982 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -331.440329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.440329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.440329 (E_RNA) where: Base-Base interactions energy: -226.073 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.051 local terms energy: -105.316428 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -28.410 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: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -331.463833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.463833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463833 (E_RNA) where: Base-Base interactions energy: -230.212 where: short stacking energy: -93.185 Base-Backbone interact. energy: 1.239 local terms energy: -102.490201 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.876 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -317.666204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.666204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.666204 (E_RNA) where: Base-Base interactions energy: -220.618 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.388 local terms energy: -96.660624 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -304.549692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.549692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.549692 (E_RNA) where: Base-Base interactions energy: -217.182 where: short stacking energy: -92.444 Base-Backbone interact. energy: -0.794 local terms energy: -86.573654 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -307.581742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.581742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.581742 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.665 local terms energy: -92.265224 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -27.392 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: 418 Temperature: 1.150000 Total energy: -287.760368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.760368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.760368 (E_RNA) where: Base-Base interactions energy: -206.623 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.285 local terms energy: -80.851900 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -302.018400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.018400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.018400 (E_RNA) where: Base-Base interactions energy: -204.084 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.891 local terms energy: -97.043507 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -281.549509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.549509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.549509 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.045 local terms energy: -80.107061 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -290.991632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.991632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.991632 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -80.118 Base-Backbone interact. energy: -0.641 local terms energy: -90.948968 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -106.141769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.141769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.141769 (E_RNA) where: Base-Base interactions energy: -45.911 where: short stacking energy: -37.694 Base-Backbone interact. energy: -0.038 local terms energy: -60.192699 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -2.851 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -331.281125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.281125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.281125 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.016 local terms energy: -104.976727 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -329.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.649736 (E_RNA) where: Base-Base interactions energy: -226.104 where: short stacking energy: -92.398 Base-Backbone interact. energy: 0.641 local terms energy: -104.187283 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.226 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -318.477755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.477755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.477755 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.949 local terms energy: -102.928706 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -311.311079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.311079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.311079 (E_RNA) where: Base-Base interactions energy: -214.696 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.139 local terms energy: -96.476151 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -306.733635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.733635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.733635 (E_RNA) where: Base-Base interactions energy: -217.239 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.188 local terms energy: -89.306409 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -23.245 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: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -286.710880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.710880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.710880 (E_RNA) where: Base-Base interactions energy: -189.822 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.106 local terms energy: -96.783001 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -22.177 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -292.541870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.541870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.541870 (E_RNA) where: Base-Base interactions energy: -213.579 where: short stacking energy: -90.017 Base-Backbone interact. energy: -0.092 local terms energy: -78.870884 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -274.128112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.128112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.128112 (E_RNA) where: Base-Base interactions energy: -187.807 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.313 local terms energy: -86.007653 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -288.859195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.859195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.859195 (E_RNA) where: Base-Base interactions energy: -205.885 where: short stacking energy: -83.889 Base-Backbone interact. energy: -0.285 local terms energy: -82.688986 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -21.184 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -98.543960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.543960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.543960 (E_RNA) where: Base-Base interactions energy: -37.297 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.186 local terms energy: -61.060793 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -322.188404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.188404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.188404 (E_RNA) where: Base-Base interactions energy: -219.881 where: short stacking energy: -93.335 Base-Backbone interact. energy: -0.149 local terms energy: -102.159160 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -328.478704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.478704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.478704 (E_RNA) where: Base-Base interactions energy: -230.513 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.000 local terms energy: -97.965489 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -24.672 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -320.051937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.051937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.051937 (E_RNA) where: Base-Base interactions energy: -218.354 where: short stacking energy: -90.007 Base-Backbone interact. energy: -0.220 local terms energy: -101.478683 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.994 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -316.260151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.260151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.260151 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.182 local terms energy: -102.172314 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.547 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -305.107747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.107747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.107747 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -86.798 Base-Backbone interact. energy: 2.082 local terms energy: -84.207695 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -21.830 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -287.516344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.516344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.516344 (E_RNA) where: Base-Base interactions energy: -202.335 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.868 local terms energy: -84.313507 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -287.223982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.223982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.223982 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.923 local terms energy: -77.579457 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -282.745730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.745730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.745730 (E_RNA) where: Base-Base interactions energy: -194.481 where: short stacking energy: -76.246 Base-Backbone interact. energy: -0.076 local terms energy: -88.188644 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -279.838519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.838519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.838519 (E_RNA) where: Base-Base interactions energy: -191.871 where: short stacking energy: -68.826 Base-Backbone interact. energy: -0.140 local terms energy: -87.827308 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -20.370 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: 420 Temperature: 1.350000 Total energy: -93.424434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.424434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.424434 (E_RNA) where: Base-Base interactions energy: -32.400 where: short stacking energy: -31.120 Base-Backbone interact. energy: 0.513 local terms energy: -61.537032 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -332.483235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.483235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.483235 (E_RNA) where: Base-Base interactions energy: -231.995 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.787 local terms energy: -99.701327 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -12.825 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -328.715516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.715516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.715516 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.057 local terms energy: -98.947303 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -325.967219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.967219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.967219 (E_RNA) where: Base-Base interactions energy: -231.324 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.147 local terms energy: -94.496891 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -27.493 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: 421 Temperature: 1.050000 Total energy: -314.018034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.018034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018034 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.142 local terms energy: -90.902472 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -304.150332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.150332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.150332 (E_RNA) where: Base-Base interactions energy: -213.361 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.144 local terms energy: -90.645305 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -293.541786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.541786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.541786 (E_RNA) where: Base-Base interactions energy: -197.124 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.107 local terms energy: -96.311367 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -280.013215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.013215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.013215 (E_RNA) where: Base-Base interactions energy: -194.417 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.605 local terms energy: -84.991151 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.974 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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -283.801032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.801032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.801032 (E_RNA) where: Base-Base interactions energy: -192.115 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.153 local terms energy: -91.533474 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -281.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.264596 (E_RNA) where: Base-Base interactions energy: -201.623 where: short stacking energy: -80.114 Base-Backbone interact. energy: 1.187 local terms energy: -80.828673 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -23.354 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: 421 Temperature: 1.350000 Total energy: -99.405500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.405500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.405500 (E_RNA) where: Base-Base interactions energy: -40.921 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.002 local terms energy: -58.482305 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -327.423955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.423955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.423955 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.157 local terms energy: -95.830637 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -23.247 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -334.720233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.720233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.720233 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -100.341 Base-Backbone interact. energy: 0.494 local terms energy: -105.318289 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -322.887837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.887837 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.345 local terms energy: -98.508500 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.616 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -306.932799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.932799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.932799 (E_RNA) where: Base-Base interactions energy: -213.287 where: short stacking energy: -87.884 Base-Backbone interact. energy: -0.016 local terms energy: -93.629407 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -25.696 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -300.454246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.454246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.454246 (E_RNA) where: Base-Base interactions energy: -210.299 where: short stacking energy: -95.534 Base-Backbone interact. energy: -0.317 local terms energy: -89.838742 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -11.423 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -301.559918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.559918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.559918 (E_RNA) where: Base-Base interactions energy: -210.347 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.184 local terms energy: -91.029073 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -24.158 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -276.546507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.546507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.546507 (E_RNA) where: Base-Base interactions energy: -182.416 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.076 local terms energy: -94.054870 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -283.105035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.105035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105035 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.032 local terms energy: -83.657717 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -13.920 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -289.104271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.104271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.104271 (E_RNA) where: Base-Base interactions energy: -201.080 where: short stacking energy: -79.687 Base-Backbone interact. energy: 1.323 local terms energy: -89.346974 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -103.366347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.366347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.366347 (E_RNA) where: Base-Base interactions energy: -51.537 where: short stacking energy: -36.910 Base-Backbone interact. energy: -0.178 local terms energy: -51.651158 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -322.399387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.399387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.399387 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.147 local terms energy: -99.684594 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -332.429649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.429649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.429649 (E_RNA) where: Base-Base interactions energy: -229.813 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.919 local terms energy: -101.697891 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -318.887020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.887020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.887020 (E_RNA) where: Base-Base interactions energy: -228.043 where: short stacking energy: -99.305 Base-Backbone interact. energy: 0.164 local terms energy: -91.008310 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -313.115465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.115465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.115465 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -80.771 Base-Backbone interact. energy: -0.029 local terms energy: -90.811158 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -21.188 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: 423 Temperature: 1.100000 Total energy: -307.135529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.135529 (E_RNA) where: Base-Base interactions energy: -225.300 where: short stacking energy: -88.132 Base-Backbone interact. energy: -0.024 local terms energy: -81.811350 where: bonds (distance) C4'-P energy: -8.775 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -299.431084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.431084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.431084 (E_RNA) where: Base-Base interactions energy: -207.554 where: short stacking energy: -86.994 Base-Backbone interact. energy: -0.369 local terms energy: -91.508423 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -14.577 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -291.642860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.642860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.642860 (E_RNA) where: Base-Base interactions energy: -201.320 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.088 local terms energy: -90.235196 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -24.074 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -269.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602116 (E_RNA) where: Base-Base interactions energy: -194.262 where: short stacking energy: -76.801 Base-Backbone interact. energy: -0.019 local terms energy: -75.320659 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -289.725753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.725753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.725753 (E_RNA) where: Base-Base interactions energy: -196.667 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.050 local terms energy: -93.008650 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -22.908 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -88.534077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.534077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.534077 (E_RNA) where: Base-Base interactions energy: -32.031 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.775 local terms energy: -55.728230 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -329.061539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.061539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.061539 (E_RNA) where: Base-Base interactions energy: -232.934 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.498 local terms energy: -95.629754 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -328.310810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.310810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.310810 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.068 local terms energy: -100.405847 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -319.061166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.061166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.061166 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.001 local terms energy: -100.780950 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -11.001 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -314.532219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.532219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.532219 (E_RNA) where: Base-Base interactions energy: -220.640 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.037 local terms energy: -93.854984 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -308.176799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.176799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.176799 (E_RNA) where: Base-Base interactions energy: -213.034 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.001 local terms energy: -95.141999 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -289.157079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.157079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.157079 (E_RNA) where: Base-Base interactions energy: -195.808 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.134 local terms energy: -93.214950 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -20.972 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -283.148638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.148638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.148638 (E_RNA) where: Base-Base interactions energy: -200.505 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.475 local terms energy: -82.169354 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -21.213 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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -290.333521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.333521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.333521 (E_RNA) where: Base-Base interactions energy: -204.741 where: short stacking energy: -86.131 Base-Backbone interact. energy: 1.034 local terms energy: -86.626368 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -265.771379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.771379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.771379 (E_RNA) where: Base-Base interactions energy: -192.215 where: short stacking energy: -73.146 Base-Backbone interact. energy: -1.082 local terms energy: -72.474934 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -127.693642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.693642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.693642 (E_RNA) where: Base-Base interactions energy: -70.262 where: short stacking energy: -35.092 Base-Backbone interact. energy: 0.197 local terms energy: -57.628732 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -0.822 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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -340.688698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.688698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688698 (E_RNA) where: Base-Base interactions energy: -238.907 where: short stacking energy: -107.276 Base-Backbone interact. energy: 2.656 local terms energy: -104.438126 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -27.730 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -329.092650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.092650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.092650 (E_RNA) where: Base-Base interactions energy: -226.770 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.074 local terms energy: -102.248574 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -24.793 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -313.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638733 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.048 local terms energy: -85.248532 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -318.787706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.787706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787706 (E_RNA) where: Base-Base interactions energy: -223.339 where: short stacking energy: -95.599 Base-Backbone interact. energy: -0.241 local terms energy: -95.207433 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -305.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.558099 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -92.115 Base-Backbone interact. energy: 0.409 local terms energy: -93.373618 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -302.673292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.673292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.673292 (E_RNA) where: Base-Base interactions energy: -219.797 where: short stacking energy: -96.133 Base-Backbone interact. energy: -0.172 local terms energy: -82.703646 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -24.391 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -286.649831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.649831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.649831 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -82.721 Base-Backbone interact. energy: 1.673 local terms energy: -84.906194 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -20.853 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -282.398004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.398004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.398004 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -77.381 Base-Backbone interact. energy: -1.019 local terms energy: -85.667372 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -270.332832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.332832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.332832 (E_RNA) where: Base-Base interactions energy: -194.253 where: short stacking energy: -67.988 Base-Backbone interact. energy: -0.714 local terms energy: -75.366226 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -93.668609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.668609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.668609 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.521 local terms energy: -53.435583 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -329.797553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.797553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.797553 (E_RNA) where: Base-Base interactions energy: -229.553 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.102 local terms energy: -100.142614 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.304 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -323.503519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.503519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.503519 (E_RNA) where: Base-Base interactions energy: -220.588 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.894 local terms energy: -102.020944 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -312.202065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.202065 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -89.437 Base-Backbone interact. energy: 0.815 local terms energy: -88.404897 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -314.143367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.143367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.143367 (E_RNA) where: Base-Base interactions energy: -212.782 where: short stacking energy: -90.327 Base-Backbone interact. energy: -0.193 local terms energy: -101.168096 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -297.432877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.432877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.432877 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -80.819 Base-Backbone interact. energy: 1.277 local terms energy: -96.850155 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -23.774 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -307.159097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.159097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.159097 (E_RNA) where: Base-Base interactions energy: -220.357 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.009 local terms energy: -86.793048 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -299.123056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.123056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.123056 (E_RNA) where: Base-Base interactions energy: -210.914 where: short stacking energy: -85.649 Base-Backbone interact. energy: -0.168 local terms energy: -88.040718 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -21.793 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -291.482019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.482019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482019 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -81.899 Base-Backbone interact. energy: -0.003 local terms energy: -86.541521 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -283.536574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.536574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.536574 (E_RNA) where: Base-Base interactions energy: -205.915 where: short stacking energy: -79.161 Base-Backbone interact. energy: -0.117 local terms energy: -77.504211 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -19.863 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -96.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.679693 (E_RNA) where: Base-Base interactions energy: -34.692 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.020 local terms energy: -61.967593 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.064 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -320.087906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.087906 (E_RNA) where: Base-Base interactions energy: -226.884 where: short stacking energy: -91.593 Base-Backbone interact. energy: -0.163 local terms energy: -93.040545 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -310.297162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.297162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.297162 (E_RNA) where: Base-Base interactions energy: -209.305 where: short stacking energy: -89.600 Base-Backbone interact. energy: -0.179 local terms energy: -100.813056 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -305.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.415018 (E_RNA) where: Base-Base interactions energy: -207.342 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.266 local terms energy: -97.807500 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -312.580466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.580466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.580466 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.001 local terms energy: -101.120476 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -307.839485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.839485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.839485 (E_RNA) where: Base-Base interactions energy: -215.743 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.067 local terms energy: -92.029847 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -296.622641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.622641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.622641 (E_RNA) where: Base-Base interactions energy: -207.252 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.099 local terms energy: -89.271336 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -296.738494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.738494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.738494 (E_RNA) where: Base-Base interactions energy: -215.154 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.041 local terms energy: -81.542926 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -23.003 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -291.720053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.720053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.720053 (E_RNA) where: Base-Base interactions energy: -201.867 where: short stacking energy: -84.924 Base-Backbone interact. energy: -0.154 local terms energy: -89.699350 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -23.486 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -260.409228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.409228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.409228 (E_RNA) where: Base-Base interactions energy: -184.825 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.125 local terms energy: -75.459008 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -19.494 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -86.870880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.870880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.870880 (E_RNA) where: Base-Base interactions energy: -26.389 where: short stacking energy: -24.070 Base-Backbone interact. energy: -0.310 local terms energy: -60.172067 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -3.939 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -331.610227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.610227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.610227 (E_RNA) where: Base-Base interactions energy: -231.946 where: short stacking energy: -91.306 Base-Backbone interact. energy: 0.177 local terms energy: -99.840958 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -16.193 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -322.281767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.281767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.281767 (E_RNA) where: Base-Base interactions energy: -227.372 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.047 local terms energy: -94.863231 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -316.917395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.917395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.917395 (E_RNA) where: Base-Base interactions energy: -224.186 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.132 local terms energy: -92.599372 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -308.988531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.988531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.988531 (E_RNA) where: Base-Base interactions energy: -209.716 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.302 local terms energy: -98.970971 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -319.715338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.715338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.715338 (E_RNA) where: Base-Base interactions energy: -220.959 where: short stacking energy: -93.598 Base-Backbone interact. energy: -1.139 local terms energy: -97.618170 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -309.625119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.625119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.625119 (E_RNA) where: Base-Base interactions energy: -218.966 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.133 local terms energy: -90.526952 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -14.601 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -299.786817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786817 (E_RNA) where: Base-Base interactions energy: -211.597 where: short stacking energy: -83.505 Base-Backbone interact. energy: 2.590 local terms energy: -90.779932 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -22.816 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -270.375048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.375048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.375048 (E_RNA) where: Base-Base interactions energy: -188.678 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.167 local terms energy: -81.529847 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -272.443067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.443067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.443067 (E_RNA) where: Base-Base interactions energy: -189.949 where: short stacking energy: -68.300 Base-Backbone interact. energy: -0.032 local terms energy: -82.462538 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -103.850211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.850211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.850211 (E_RNA) where: Base-Base interactions energy: -47.270 where: short stacking energy: -41.214 Base-Backbone interact. energy: -0.932 local terms energy: -55.648753 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -8.476 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -333.588449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.588449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.588449 (E_RNA) where: Base-Base interactions energy: -229.411 where: short stacking energy: -95.979 Base-Backbone interact. energy: 0.082 local terms energy: -104.259911 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.887 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -330.849380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.849380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.849380 (E_RNA) where: Base-Base interactions energy: -229.653 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.001 local terms energy: -101.194572 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -319.179886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.179886 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -89.105 Base-Backbone interact. energy: -0.005 local terms energy: -96.778306 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -312.177095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.177095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.177095 (E_RNA) where: Base-Base interactions energy: -221.591 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.004 local terms energy: -90.581980 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -285.649783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.649783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.649783 (E_RNA) where: Base-Base interactions energy: -192.193 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.055 local terms energy: -93.401407 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -24.102 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -304.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.478660 (E_RNA) where: Base-Base interactions energy: -216.132 where: short stacking energy: -86.513 Base-Backbone interact. energy: -0.188 local terms energy: -88.158719 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -288.720308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.720308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.720308 (E_RNA) where: Base-Base interactions energy: -205.986 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.006 local terms energy: -82.727852 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -286.400617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.400617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.400617 (E_RNA) where: Base-Base interactions energy: -210.292 where: short stacking energy: -75.209 Base-Backbone interact. energy: -0.717 local terms energy: -75.391416 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -288.352222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.352222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.352222 (E_RNA) where: Base-Base interactions energy: -206.872 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.822 local terms energy: -80.657954 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -92.310288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.310288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.310288 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.036 local terms energy: -56.883401 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -6.455 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -330.995135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.995135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.995135 (E_RNA) where: Base-Base interactions energy: -221.915 where: short stacking energy: -101.112 Base-Backbone interact. energy: -2.834 local terms energy: -106.246020 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -28.859 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -323.239934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239934 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.228 local terms energy: -91.374059 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -323.607813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.607813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.607813 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.028 local terms energy: -100.306351 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -318.327946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.327946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.327946 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.001 local terms energy: -99.354326 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -313.993805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.993805 (E_RNA) where: Base-Base interactions energy: -215.635 where: short stacking energy: -85.398 Base-Backbone interact. energy: -0.004 local terms energy: -98.355090 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -280.986637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.986637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.986637 (E_RNA) where: Base-Base interactions energy: -190.916 where: short stacking energy: -75.646 Base-Backbone interact. energy: -0.100 local terms energy: -89.970640 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -283.617602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.617602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.617602 (E_RNA) where: Base-Base interactions energy: -193.627 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.046 local terms energy: -89.944639 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -271.494058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.494058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.494058 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.424 local terms energy: -75.723373 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.895 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: 430 Temperature: 1.300000 Total energy: -285.459617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.459617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.459617 (E_RNA) where: Base-Base interactions energy: -195.877 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.050 local terms energy: -89.533084 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -108.075539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.075539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.075539 (E_RNA) where: Base-Base interactions energy: -38.118 where: short stacking energy: -32.762 Base-Backbone interact. energy: -0.238 local terms energy: -69.719736 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -330.426448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.426448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.426448 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -96.281 Base-Backbone interact. energy: -0.014 local terms energy: -101.598733 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -30.709 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -326.083261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.083261 (E_RNA) where: Base-Base interactions energy: -227.360 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.512 local terms energy: -98.211383 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -328.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.418858 (E_RNA) where: Base-Base interactions energy: -230.382 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.207 local terms energy: -97.829470 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -320.316522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.316522 (E_RNA) where: Base-Base interactions energy: -222.752 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.065 local terms energy: -97.499461 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -326.199267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.199267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.199267 (E_RNA) where: Base-Base interactions energy: -234.015 where: short stacking energy: -96.834 Base-Backbone interact. energy: 0.471 local terms energy: -92.655448 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -306.818706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.818706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818706 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.180 local terms energy: -82.618666 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -278.132749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.132749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.132749 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -73.359 Base-Backbone interact. energy: 0.005 local terms energy: -82.627722 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -283.804202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.804202 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -77.923 Base-Backbone interact. energy: 0.995 local terms energy: -83.808313 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -25.895 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: 431 Temperature: 1.300000 Total energy: -279.715245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.715245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.715245 (E_RNA) where: Base-Base interactions energy: -197.408 where: short stacking energy: -79.552 Base-Backbone interact. energy: 2.549 local terms energy: -84.856677 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -103.534557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.534557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.534557 (E_RNA) where: Base-Base interactions energy: -41.516 where: short stacking energy: -34.860 Base-Backbone interact. energy: -0.380 local terms energy: -61.638530 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -330.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.018659 (E_RNA) where: Base-Base interactions energy: -236.233 where: short stacking energy: -93.158 Base-Backbone interact. energy: -0.026 local terms energy: -93.759943 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -322.676111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.676111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.676111 (E_RNA) where: Base-Base interactions energy: -229.353 where: short stacking energy: -98.146 Base-Backbone interact. energy: -0.121 local terms energy: -93.202007 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -323.808551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.808551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.808551 (E_RNA) where: Base-Base interactions energy: -230.150 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.094 local terms energy: -93.564034 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -317.904137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.904137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.904137 (E_RNA) where: Base-Base interactions energy: -223.021 where: short stacking energy: -97.964 Base-Backbone interact. energy: -0.058 local terms energy: -94.824504 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -26.661 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -316.160377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.160377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.160377 (E_RNA) where: Base-Base interactions energy: -219.125 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.233 local terms energy: -96.802513 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.244 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -305.252388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.252388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.252388 (E_RNA) where: Base-Base interactions energy: -217.328 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.353 local terms energy: -87.571577 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -294.739019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.739019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.739019 (E_RNA) where: Base-Base interactions energy: -205.478 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.030 local terms energy: -89.230971 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -22.910 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -293.161143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.161143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.161143 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.115 local terms energy: -93.065916 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -25.248 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -262.810023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.810023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.810023 (E_RNA) where: Base-Base interactions energy: -186.923 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.817 local terms energy: -75.069752 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -11.383 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -93.270601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.270601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.270601 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.205 local terms energy: -48.306292 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -333.577548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.577548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.577548 (E_RNA) where: Base-Base interactions energy: -234.824 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.696 local terms energy: -98.057554 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -328.455007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.455007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.455007 (E_RNA) where: Base-Base interactions energy: -234.196 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.006 local terms energy: -94.253611 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -330.676537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.676537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.676537 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.591 local terms energy: -100.618985 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -25.861 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -319.382640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.382640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.382640 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.671 local terms energy: -93.232095 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -27.953 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -307.625227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.625227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625227 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.213 local terms energy: -93.484414 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -24.519 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -286.705216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.705216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.705216 (E_RNA) where: Base-Base interactions energy: -201.420 where: short stacking energy: -85.320 Base-Backbone interact. energy: 0.194 local terms energy: -85.479327 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -286.625595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.625595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.625595 (E_RNA) where: Base-Base interactions energy: -198.268 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.012 local terms energy: -88.345614 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -286.819327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.819327 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -78.942 Base-Backbone interact. energy: -0.004 local terms energy: -82.948801 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -294.444952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.444952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.444952 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.099 local terms energy: -87.459326 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -25.600 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -113.681872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.681872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.681872 (E_RNA) where: Base-Base interactions energy: -57.622 where: short stacking energy: -39.109 Base-Backbone interact. energy: -0.077 local terms energy: -55.982847 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -322.903097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.903097 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -88.064 Base-Backbone interact. energy: -0.003 local terms energy: -100.078049 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -26.096 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -330.948291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.948291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.948291 (E_RNA) where: Base-Base interactions energy: -229.817 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.341 local terms energy: -100.790180 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -323.083202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.083202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083202 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -94.818 Base-Backbone interact. energy: -0.009 local terms energy: -99.283314 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -315.171376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.171376 (E_RNA) where: Base-Base interactions energy: -226.780 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.063 local terms energy: -88.328480 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -309.075936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.075936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.075936 (E_RNA) where: Base-Base interactions energy: -212.346 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.090 local terms energy: -96.639866 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -287.095962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.095962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.095962 (E_RNA) where: Base-Base interactions energy: -194.475 where: short stacking energy: -78.062 Base-Backbone interact. energy: -0.134 local terms energy: -92.486207 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -281.513164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.513164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513164 (E_RNA) where: Base-Base interactions energy: -204.349 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.013 local terms energy: -77.151453 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -277.172535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.172535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.172535 (E_RNA) where: Base-Base interactions energy: -193.717 where: short stacking energy: -76.881 Base-Backbone interact. energy: -0.114 local terms energy: -83.340840 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -11.104 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -227.802672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.802672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.802672 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -68.021 Base-Backbone interact. energy: -0.504 local terms energy: -78.422571 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -114.615470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.615470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.615470 (E_RNA) where: Base-Base interactions energy: -56.707 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.162 local terms energy: -57.746960 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -5.319 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -325.984729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.984729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.984729 (E_RNA) where: Base-Base interactions energy: -222.739 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.037 local terms energy: -103.208376 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -28.763 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -328.716913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.716913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.716913 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -100.590 Base-Backbone interact. energy: -0.043 local terms energy: -101.576374 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -321.877035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.877035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.877035 (E_RNA) where: Base-Base interactions energy: -224.704 where: short stacking energy: -90.579 Base-Backbone interact. energy: 0.401 local terms energy: -97.573411 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -319.820593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.820593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.820593 (E_RNA) where: Base-Base interactions energy: -229.079 where: short stacking energy: -92.373 Base-Backbone interact. energy: -0.045 local terms energy: -90.696790 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -25.595 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -303.850512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.850512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.850512 (E_RNA) where: Base-Base interactions energy: -209.631 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.354 local terms energy: -93.865034 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -8.711 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -295.877568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.877568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.877568 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.072 local terms energy: -86.120051 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -286.808539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.808539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.808539 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.245 local terms energy: -92.214913 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -20.761 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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -291.723905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.723905 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -90.792 Base-Backbone interact. energy: -0.000 local terms energy: -85.214411 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -243.913198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.913198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.913198 (E_RNA) where: Base-Base interactions energy: -163.947 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.261 local terms energy: -79.705100 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -97.336375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.336375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.336375 (E_RNA) where: Base-Base interactions energy: -44.660 where: short stacking energy: -19.254 Base-Backbone interact. energy: -0.104 local terms energy: -52.572818 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -332.462215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.462215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.462215 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -99.851 Base-Backbone interact. energy: -0.006 local terms energy: -103.354385 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -16.331 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -325.522741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.522741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.522741 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.074 local terms energy: -97.842787 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -26.241 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -325.196560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.196560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.196560 (E_RNA) where: Base-Base interactions energy: -235.208 where: short stacking energy: -94.777 Base-Backbone interact. energy: 0.344 local terms energy: -90.331831 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -20.280 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -310.717400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.717400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.717400 (E_RNA) where: Base-Base interactions energy: -216.359 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.495 local terms energy: -93.863627 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -312.443205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.443205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.443205 (E_RNA) where: Base-Base interactions energy: -214.872 where: short stacking energy: -91.412 Base-Backbone interact. energy: 0.383 local terms energy: -97.953948 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -28.359 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -298.334629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.334629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.334629 (E_RNA) where: Base-Base interactions energy: -202.406 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.120 local terms energy: -95.808938 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -23.017 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: 436 Temperature: 1.200000 Total energy: -295.252609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.252609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.252609 (E_RNA) where: Base-Base interactions energy: -201.780 where: short stacking energy: -85.673 Base-Backbone interact. energy: 0.682 local terms energy: -94.155127 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -294.021045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.021045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.021045 (E_RNA) where: Base-Base interactions energy: -205.224 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.010 local terms energy: -88.787133 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -24.634 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -232.122980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.122980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.122980 (E_RNA) where: Base-Base interactions energy: -157.229 where: short stacking energy: -67.923 Base-Backbone interact. energy: 0.144 local terms energy: -75.037857 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -97.495791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495791 (E_RNA) where: Base-Base interactions energy: -28.626 where: short stacking energy: -22.886 Base-Backbone interact. energy: -0.567 local terms energy: -68.302738 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -6.133 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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -336.273306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.273306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.273306 (E_RNA) where: Base-Base interactions energy: -244.125 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.316 local terms energy: -91.832687 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -321.026341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.026341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.026341 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -94.127 Base-Backbone interact. energy: -0.577 local terms energy: -97.537054 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -322.213768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.213768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.213768 (E_RNA) where: Base-Base interactions energy: -217.777 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.001 local terms energy: -104.435178 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -29.027 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -319.126822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.126822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.126822 (E_RNA) where: Base-Base interactions energy: -230.279 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.030 local terms energy: -88.818242 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -316.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.962379 (E_RNA) where: Base-Base interactions energy: -221.246 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.071 local terms energy: -95.645237 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -25.482 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -282.714103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.714103 (E_RNA) where: Base-Base interactions energy: -191.661 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.046 local terms energy: -91.006928 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -25.243 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -310.158544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.158544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.158544 (E_RNA) where: Base-Base interactions energy: -217.949 where: short stacking energy: -91.908 Base-Backbone interact. energy: -0.453 local terms energy: -91.756885 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -236.022855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.022855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.022855 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -69.041 Base-Backbone interact. energy: 1.880 local terms energy: -84.007772 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -15.599 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -290.464203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.464203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464203 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -90.222 Base-Backbone interact. energy: -0.000 local terms energy: -88.969899 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -98.335030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.335030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.335030 (E_RNA) where: Base-Base interactions energy: -39.421 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.137 local terms energy: -58.776750 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -9.485 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -336.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.465498 (E_RNA) where: Base-Base interactions energy: -234.514 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.862 local terms energy: -101.089481 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -329.370400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.370400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.370400 (E_RNA) where: Base-Base interactions energy: -224.404 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.002 local terms energy: -104.964409 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -29.425 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -320.694871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.694871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.694871 (E_RNA) where: Base-Base interactions energy: -224.419 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.003 local terms energy: -96.273639 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -326.949880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.949880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.949880 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -91.802 Base-Backbone interact. energy: -0.555 local terms energy: -92.927151 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -308.342696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.342696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.342696 (E_RNA) where: Base-Base interactions energy: -225.249 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.047 local terms energy: -83.046128 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -294.563073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.563073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.563073 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.179 local terms energy: -88.360787 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -226.132702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.132702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.132702 (E_RNA) where: Base-Base interactions energy: -140.670 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.316 local terms energy: -85.147307 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -19.761 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: 438 Temperature: 1.250000 Total energy: -281.801711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.801711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.801711 (E_RNA) where: Base-Base interactions energy: -201.282 where: short stacking energy: -82.819 Base-Backbone interact. energy: -0.032 local terms energy: -80.487965 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -22.195 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -285.477575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.477575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.477575 (E_RNA) where: Base-Base interactions energy: -198.091 where: short stacking energy: -86.409 Base-Backbone interact. energy: -0.839 local terms energy: -86.547469 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -92.466889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.466889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.466889 (E_RNA) where: Base-Base interactions energy: -27.543 where: short stacking energy: -27.543 Base-Backbone interact. energy: -0.147 local terms energy: -64.776900 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -332.434108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.434108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.434108 (E_RNA) where: Base-Base interactions energy: -234.177 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.129 local terms energy: -98.127576 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -327.134299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.134299 (E_RNA) where: Base-Base interactions energy: -223.284 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.004 local terms energy: -103.846321 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.844 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -321.662351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.662351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.662351 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.129 local terms energy: -102.959748 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -29.302 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: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -316.202835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202835 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -97.447 Base-Backbone interact. energy: -0.327 local terms energy: -90.894434 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -5.857 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -315.541232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.541232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.541232 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.691 local terms energy: -93.279343 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -307.083762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.083762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.083762 (E_RNA) where: Base-Base interactions energy: -214.093 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.002 local terms energy: -92.988634 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -251.457422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.457422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.457422 (E_RNA) where: Base-Base interactions energy: -170.197 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.158 local terms energy: -81.102509 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -212.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.232029 (E_RNA) where: Base-Base interactions energy: -139.653 where: short stacking energy: -53.607 Base-Backbone interact. energy: 1.213 local terms energy: -73.791734 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -272.846844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.846844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.846844 (E_RNA) where: Base-Base interactions energy: -189.518 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.687 local terms energy: -82.642049 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -87.565280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.565280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.565280 (E_RNA) where: Base-Base interactions energy: -32.990 where: short stacking energy: -32.990 Base-Backbone interact. energy: 0.984 local terms energy: -55.559286 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -6.772 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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -323.364240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.364240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.364240 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.260 local terms energy: -101.096556 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -25.857 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -330.985950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985950 (E_RNA) where: Base-Base interactions energy: -232.022 where: short stacking energy: -101.078 Base-Backbone interact. energy: 0.894 local terms energy: -99.857870 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -318.593681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.593681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.593681 (E_RNA) where: Base-Base interactions energy: -221.352 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.116 local terms energy: -97.125875 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -24.961 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: 440 Temperature: 1.050000 Total energy: -322.160347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.160347 (E_RNA) where: Base-Base interactions energy: -224.712 where: short stacking energy: -96.168 Base-Backbone interact. energy: -0.101 local terms energy: -97.347378 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -30.717 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -305.965933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.965933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.965933 (E_RNA) where: Base-Base interactions energy: -216.888 where: short stacking energy: -83.750 Base-Backbone interact. energy: -0.011 local terms energy: -89.066951 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -306.295660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.295660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.295660 (E_RNA) where: Base-Base interactions energy: -207.293 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.005 local terms energy: -98.997544 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -238.820407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.820407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.820407 (E_RNA) where: Base-Base interactions energy: -157.292 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.207 local terms energy: -81.320758 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -234.337317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.337317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.337317 (E_RNA) where: Base-Base interactions energy: -164.479 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.188 local terms energy: -69.669838 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -12.980 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -278.801764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.801764 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -78.412 Base-Backbone interact. energy: -0.098 local terms energy: -87.420961 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -93.247199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.247199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.247199 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.547 local terms energy: -52.345495 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -330.976847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.976847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.976847 (E_RNA) where: Base-Base interactions energy: -233.468 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.139 local terms energy: -97.369773 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -320.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997381 (E_RNA) where: Base-Base interactions energy: -226.278 where: short stacking energy: -92.610 Base-Backbone interact. energy: -0.037 local terms energy: -94.681890 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -321.704299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.704299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.704299 (E_RNA) where: Base-Base interactions energy: -218.794 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.915 local terms energy: -101.995016 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -313.433193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.433193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.433193 (E_RNA) where: Base-Base interactions energy: -217.435 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.055 local terms energy: -95.942445 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -312.776266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.776266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.776266 (E_RNA) where: Base-Base interactions energy: -219.484 where: short stacking energy: -101.315 Base-Backbone interact. energy: -1.650 local terms energy: -91.642152 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -30.395 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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -305.308601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.308601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.308601 (E_RNA) where: Base-Base interactions energy: -214.444 where: short stacking energy: -81.603 Base-Backbone interact. energy: -1.355 local terms energy: -89.509136 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -16.932 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -232.791398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.791398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.791398 (E_RNA) where: Base-Base interactions energy: -158.905 where: short stacking energy: -67.106 Base-Backbone interact. energy: 0.750 local terms energy: -74.635740 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -271.800272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.800272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.800272 (E_RNA) where: Base-Base interactions energy: -193.676 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.126 local terms energy: -77.998111 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -257.663021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.663021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.663021 (E_RNA) where: Base-Base interactions energy: -186.372 where: short stacking energy: -80.267 Base-Backbone interact. energy: -0.719 local terms energy: -70.571729 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -95.260641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.260641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.260641 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -37.025 Base-Backbone interact. energy: -1.526 local terms energy: -56.071775 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: 0.626 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -327.048698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.048698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.048698 (E_RNA) where: Base-Base interactions energy: -225.561 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.591 local terms energy: -100.897112 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -318.226610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.226610 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -92.911 Base-Backbone interact. energy: -0.929 local terms energy: -93.592150 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -326.919153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.919153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.919153 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.068 local terms energy: -98.731039 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -308.371167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.371167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.371167 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.303 local terms energy: -79.475487 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -17.933 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -301.836093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.836093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.836093 (E_RNA) where: Base-Base interactions energy: -217.522 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.120 local terms energy: -84.193959 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -300.186692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.186692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.186692 (E_RNA) where: Base-Base interactions energy: -211.292 where: short stacking energy: -88.312 Base-Backbone interact. energy: -0.125 local terms energy: -88.769627 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -277.671769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.671769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.671769 (E_RNA) where: Base-Base interactions energy: -191.294 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.014 local terms energy: -86.364148 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -276.181498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.181498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.181498 (E_RNA) where: Base-Base interactions energy: -191.006 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.005 local terms energy: -85.170228 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -276.252665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.252665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.252665 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.371 local terms energy: -75.756841 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -91.371797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.371797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.371797 (E_RNA) where: Base-Base interactions energy: -32.656 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.752 local terms energy: -57.964312 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -2.746 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -332.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.975974 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -97.663 Base-Backbone interact. energy: 0.153 local terms energy: -99.268051 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -332.457165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.457165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457165 (E_RNA) where: Base-Base interactions energy: -238.354 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.133 local terms energy: -93.969678 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -321.619725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.619725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.619725 (E_RNA) where: Base-Base interactions energy: -224.742 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.040 local terms energy: -96.837007 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -305.734178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.734178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.734178 (E_RNA) where: Base-Base interactions energy: -207.504 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.007 local terms energy: -98.223160 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -310.645853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645853 (E_RNA) where: Base-Base interactions energy: -221.182 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.006 local terms energy: -89.457173 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -300.933242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.933242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.933242 (E_RNA) where: Base-Base interactions energy: -205.694 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.517 local terms energy: -94.722195 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.428 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -276.097931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097931 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -86.524 Base-Backbone interact. energy: -0.094 local terms energy: -79.237210 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -9.884 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -280.438919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.438919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.438919 (E_RNA) where: Base-Base interactions energy: -192.773 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.150 local terms energy: -87.515478 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -21.394 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -288.270443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.270443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.270443 (E_RNA) where: Base-Base interactions energy: -200.639 where: short stacking energy: -82.132 Base-Backbone interact. energy: -0.020 local terms energy: -87.611510 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -102.751528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751528 (E_RNA) where: Base-Base interactions energy: -36.174 where: short stacking energy: -34.364 Base-Backbone interact. energy: 1.029 local terms energy: -67.606505 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -330.847488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.847488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.847488 (E_RNA) where: Base-Base interactions energy: -226.533 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.004 local terms energy: -104.310517 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -321.541069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.541069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.541069 (E_RNA) where: Base-Base interactions energy: -220.504 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.324 local terms energy: -100.713083 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -318.400005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.400005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.400005 (E_RNA) where: Base-Base interactions energy: -217.138 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.580 local terms energy: -100.682027 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -311.410968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.410968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.410968 (E_RNA) where: Base-Base interactions energy: -213.185 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.527 local terms energy: -97.699304 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -27.032 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -297.217796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.217796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.217796 (E_RNA) where: Base-Base interactions energy: -211.210 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.091 local terms energy: -85.916453 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -292.207213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.207213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.207213 (E_RNA) where: Base-Base interactions energy: -213.857 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.146 local terms energy: -78.203555 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -284.396987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.396987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.396987 (E_RNA) where: Base-Base interactions energy: -198.372 where: short stacking energy: -83.596 Base-Backbone interact. energy: -0.189 local terms energy: -85.835573 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -287.506579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.506579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.506579 (E_RNA) where: Base-Base interactions energy: -202.564 where: short stacking energy: -77.059 Base-Backbone interact. energy: 0.398 local terms energy: -85.339928 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -26.145 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -279.404395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.404395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.404395 (E_RNA) where: Base-Base interactions energy: -188.953 where: short stacking energy: -78.783 Base-Backbone interact. energy: -1.571 local terms energy: -88.880501 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -18.979 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -93.767148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.767148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.767148 (E_RNA) where: Base-Base interactions energy: -30.527 where: short stacking energy: -29.509 Base-Backbone interact. energy: 0.602 local terms energy: -63.842478 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -331.077872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.077872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.077872 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.024 local terms energy: -103.595065 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -28.431 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: 445 Temperature: 0.950000 Total energy: -328.612775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.612775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.612775 (E_RNA) where: Base-Base interactions energy: -232.273 where: short stacking energy: -98.160 Base-Backbone interact. energy: 0.374 local terms energy: -96.713888 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.440 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -323.872399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.872399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.872399 (E_RNA) where: Base-Base interactions energy: -226.319 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.090 local terms energy: -97.463186 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.324 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -314.796846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.796846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.796846 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.174 local terms energy: -90.748999 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -24.020 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: 445 Temperature: 1.100000 Total energy: -306.932322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.932322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.932322 (E_RNA) where: Base-Base interactions energy: -217.991 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.268 local terms energy: -88.673401 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.086 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: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -300.030216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.030216 (E_RNA) where: Base-Base interactions energy: -199.971 where: short stacking energy: -77.772 Base-Backbone interact. energy: -0.072 local terms energy: -99.986521 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -22.687 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -283.231662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.231662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.231662 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.098 local terms energy: -80.693181 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -291.543471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.543471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543471 (E_RNA) where: Base-Base interactions energy: -202.724 where: short stacking energy: -89.798 Base-Backbone interact. energy: 0.180 local terms energy: -88.999525 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -294.467691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.467691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.467691 (E_RNA) where: Base-Base interactions energy: -203.372 where: short stacking energy: -73.291 Base-Backbone interact. energy: 1.712 local terms energy: -92.808055 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -88.936098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.936098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.936098 (E_RNA) where: Base-Base interactions energy: -25.202 where: short stacking energy: -23.554 Base-Backbone interact. energy: -0.115 local terms energy: -63.619505 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.645 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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -334.895254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.895254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.895254 (E_RNA) where: Base-Base interactions energy: -236.958 where: short stacking energy: -99.651 Base-Backbone interact. energy: 0.147 local terms energy: -98.084160 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -23.512 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -319.564442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.564442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.564442 (E_RNA) where: Base-Base interactions energy: -222.421 where: short stacking energy: -85.485 Base-Backbone interact. energy: -0.540 local terms energy: -96.603539 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -326.393559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.393559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.393559 (E_RNA) where: Base-Base interactions energy: -232.452 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.182 local terms energy: -93.759562 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -317.120179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.120179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.120179 (E_RNA) where: Base-Base interactions energy: -220.199 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.057 local terms energy: -96.864692 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -309.581059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.581059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.581059 (E_RNA) where: Base-Base interactions energy: -220.678 where: short stacking energy: -86.964 Base-Backbone interact. energy: 0.288 local terms energy: -89.190531 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -301.553705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.553705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.553705 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.292 local terms energy: -91.425791 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -287.611675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.611675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.611675 (E_RNA) where: Base-Base interactions energy: -197.944 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.045 local terms energy: -89.622632 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -22.006 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -284.148855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.148855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.148855 (E_RNA) where: Base-Base interactions energy: -192.625 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.193 local terms energy: -91.331308 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -285.551079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.551079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551079 (E_RNA) where: Base-Base interactions energy: -203.188 where: short stacking energy: -77.799 Base-Backbone interact. energy: 0.275 local terms energy: -82.638195 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -101.685647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.685647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.685647 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -24.082 Base-Backbone interact. energy: -0.203 local terms energy: -62.556886 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -12.954 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -330.705924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.705924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.705924 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -94.904 Base-Backbone interact. energy: -0.368 local terms energy: -102.127205 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -324.930764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.930764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.930764 (E_RNA) where: Base-Base interactions energy: -225.986 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.098 local terms energy: -98.846288 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -15.128 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: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -319.066917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.066917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.066917 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -87.837 Base-Backbone interact. energy: -0.570 local terms energy: -99.966047 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -26.012 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: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -310.318343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318343 (E_RNA) where: Base-Base interactions energy: -218.054 where: short stacking energy: -97.974 Base-Backbone interact. energy: 0.090 local terms energy: -92.354287 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -310.291421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.291421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.291421 (E_RNA) where: Base-Base interactions energy: -221.471 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.488 local terms energy: -88.332959 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -305.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.460307 (E_RNA) where: Base-Base interactions energy: -215.775 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.001 local terms energy: -89.684612 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -27.811 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -293.386711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.386711 (E_RNA) where: Base-Base interactions energy: -196.536 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.106 local terms energy: -96.744073 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -25.705 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -294.203301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.203301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.203301 (E_RNA) where: Base-Base interactions energy: -216.449 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.357 local terms energy: -77.397326 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -12.310 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -267.273539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.273539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.273539 (E_RNA) where: Base-Base interactions energy: -180.949 where: short stacking energy: -73.216 Base-Backbone interact. energy: -0.009 local terms energy: -86.314714 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -8.709 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -90.645498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.645498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.645498 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -23.767 Base-Backbone interact. energy: 1.319 local terms energy: -56.387776 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -336.475160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.475160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.475160 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.223 local terms energy: -95.120880 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -322.899208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.899208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.899208 (E_RNA) where: Base-Base interactions energy: -223.647 where: short stacking energy: -98.082 Base-Backbone interact. energy: -0.033 local terms energy: -99.219012 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -27.024 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -316.726585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.726585 (E_RNA) where: Base-Base interactions energy: -215.554 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.571 local terms energy: -100.601018 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -319.374533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.374533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.374533 (E_RNA) where: Base-Base interactions energy: -217.588 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.108 local terms energy: -101.678578 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -313.133610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.133610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.133610 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.036 local terms energy: -94.592259 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -296.675729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.675729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.675729 (E_RNA) where: Base-Base interactions energy: -204.514 where: short stacking energy: -84.800 Base-Backbone interact. energy: -0.005 local terms energy: -92.156556 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -304.101235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.101235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101235 (E_RNA) where: Base-Base interactions energy: -207.984 where: short stacking energy: -86.025 Base-Backbone interact. energy: -0.000 local terms energy: -96.116906 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -304.083904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.083904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083904 (E_RNA) where: Base-Base interactions energy: -211.894 where: short stacking energy: -84.240 Base-Backbone interact. energy: -0.100 local terms energy: -92.089533 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -280.450827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.450827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.450827 (E_RNA) where: Base-Base interactions energy: -200.437 where: short stacking energy: -81.861 Base-Backbone interact. energy: -0.825 local terms energy: -79.188271 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -90.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.567346 (E_RNA) where: Base-Base interactions energy: -36.354 where: short stacking energy: -25.763 Base-Backbone interact. energy: 0.089 local terms energy: -54.303075 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: 4.102 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: -333.311426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.311426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.311426 (E_RNA) where: Base-Base interactions energy: -232.413 where: short stacking energy: -91.168 Base-Backbone interact. energy: -2.232 local terms energy: -98.666793 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -327.616165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.616165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.616165 (E_RNA) where: Base-Base interactions energy: -230.962 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.492 local terms energy: -96.162573 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -28.052 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -317.204038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.204038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.204038 (E_RNA) where: Base-Base interactions energy: -219.101 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.085 local terms energy: -98.017461 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -25.903 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -317.562401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.562401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.562401 (E_RNA) where: Base-Base interactions energy: -226.467 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.020 local terms energy: -91.075492 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -26.484 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: 449 Temperature: 1.100000 Total energy: -304.786321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.786321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.786321 (E_RNA) where: Base-Base interactions energy: -212.094 where: short stacking energy: -83.218 Base-Backbone interact. energy: -0.356 local terms energy: -92.336860 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -26.397 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -300.788175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.788175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.788175 (E_RNA) where: Base-Base interactions energy: -223.279 where: short stacking energy: -87.697 Base-Backbone interact. energy: 1.825 local terms energy: -79.334214 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -8.623 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -299.477237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.477237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.477237 (E_RNA) where: Base-Base interactions energy: -216.892 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.098 local terms energy: -82.487021 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -291.282929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.282929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.282929 (E_RNA) where: Base-Base interactions energy: -195.916 where: short stacking energy: -73.016 Base-Backbone interact. energy: -1.253 local terms energy: -94.114773 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -21.672 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -256.445708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.445708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.445708 (E_RNA) where: Base-Base interactions energy: -179.200 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.141 local terms energy: -77.104412 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -15.974 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: 449 Temperature: 1.350000 Total energy: -122.079733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.079733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.079733 (E_RNA) where: Base-Base interactions energy: -68.410 where: short stacking energy: -39.593 Base-Backbone interact. energy: -0.157 local terms energy: -53.512063 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -340.627325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.627325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.627325 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.220 local terms energy: -110.059333 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -332.083204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.083204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.083204 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.006 local terms energy: -100.554393 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -16.446 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: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -319.259365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.259365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.259365 (E_RNA) where: Base-Base interactions energy: -218.378 where: short stacking energy: -93.384 Base-Backbone interact. energy: -0.007 local terms energy: -100.874498 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -314.624224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.624224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.624224 (E_RNA) where: Base-Base interactions energy: -223.713 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.169 local terms energy: -90.742801 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -25.075 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -305.935577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.935577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.935577 (E_RNA) where: Base-Base interactions energy: -212.388 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.113 local terms energy: -93.434639 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -23.651 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -286.860841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.860841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.860841 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -86.681 Base-Backbone interact. energy: 0.274 local terms energy: -90.945076 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -287.986095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.986095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.986095 (E_RNA) where: Base-Base interactions energy: -207.355 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.286 local terms energy: -80.345375 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -286.350416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.350416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.350416 (E_RNA) where: Base-Base interactions energy: -199.524 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.709 local terms energy: -86.116908 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -18.096 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -263.745403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.745403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.745403 (E_RNA) where: Base-Base interactions energy: -185.719 where: short stacking energy: -74.766 Base-Backbone interact. energy: -1.100 local terms energy: -76.926134 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.641 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -98.947195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.947195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.947195 (E_RNA) where: Base-Base interactions energy: -35.920 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.091 local terms energy: -62.935664 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -332.367637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.367637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.367637 (E_RNA) where: Base-Base interactions energy: -229.227 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.021 local terms energy: -103.120566 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -325.695170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.695170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.695170 (E_RNA) where: Base-Base interactions energy: -232.807 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.872 local terms energy: -92.015868 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -26.689 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -327.515066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.515066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.515066 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.742 local terms energy: -105.035446 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -312.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.717321 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.208 local terms energy: -90.427755 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -310.076348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.076348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.076348 (E_RNA) where: Base-Base interactions energy: -223.439 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.181 local terms energy: -86.456563 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -291.810023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.810023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.810023 (E_RNA) where: Base-Base interactions energy: -220.969 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.231 local terms energy: -70.610290 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -292.461929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.461929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.461929 (E_RNA) where: Base-Base interactions energy: -208.070 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.825 local terms energy: -83.566192 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -291.201596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.201596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.201596 (E_RNA) where: Base-Base interactions energy: -202.967 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.129 local terms energy: -88.105454 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -22.008 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -269.327351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.327351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327351 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.156 local terms energy: -83.080314 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -100.629029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.629029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.629029 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -41.404 Base-Backbone interact. energy: 0.476 local terms energy: -55.815557 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -331.690815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690815 (E_RNA) where: Base-Base interactions energy: -227.716 where: short stacking energy: -95.542 Base-Backbone interact. energy: -2.632 local terms energy: -101.342584 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -325.968453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.968453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.968453 (E_RNA) where: Base-Base interactions energy: -225.876 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.080 local terms energy: -100.012293 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -326.393592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.393592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.393592 (E_RNA) where: Base-Base interactions energy: -223.522 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.002 local terms energy: -102.868879 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -316.749003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.749003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.749003 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.522 local terms energy: -91.591002 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -300.810045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.810045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.810045 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.105 local terms energy: -91.718965 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.712 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -311.899065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.899065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.899065 (E_RNA) where: Base-Base interactions energy: -218.408 where: short stacking energy: -88.254 Base-Backbone interact. energy: 0.132 local terms energy: -93.623004 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -306.089365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.089365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.089365 (E_RNA) where: Base-Base interactions energy: -219.968 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.045 local terms energy: -86.076335 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -23.056 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -271.973331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.973331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.973331 (E_RNA) where: Base-Base interactions energy: -202.043 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.074 local terms energy: -69.855762 where: bonds (distance) C4'-P energy: -4.179 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -269.867609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.867609 (E_RNA) where: Base-Base interactions energy: -181.480 where: short stacking energy: -71.156 Base-Backbone interact. energy: -0.640 local terms energy: -87.746831 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -97.118775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.118775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.118775 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -40.162 Base-Backbone interact. energy: 2.321 local terms energy: -58.249077 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -334.129902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.129902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129902 (E_RNA) where: Base-Base interactions energy: -241.650 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.010 local terms energy: -92.469577 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -15.616 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -329.776780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.776780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.776780 (E_RNA) where: Base-Base interactions energy: -235.371 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.008 local terms energy: -94.397763 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -29.248 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -321.587570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.587570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.587570 (E_RNA) where: Base-Base interactions energy: -232.932 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.982 local terms energy: -87.673292 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -311.311634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.311634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.311634 (E_RNA) where: Base-Base interactions energy: -211.835 where: short stacking energy: -80.934 Base-Backbone interact. energy: -0.364 local terms energy: -99.112416 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -16.367 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -315.684916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.684916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684916 (E_RNA) where: Base-Base interactions energy: -214.283 where: short stacking energy: -86.241 Base-Backbone interact. energy: -0.072 local terms energy: -101.329376 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -306.256503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.256503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.256503 (E_RNA) where: Base-Base interactions energy: -216.328 where: short stacking energy: -84.165 Base-Backbone interact. energy: 0.393 local terms energy: -90.321610 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -298.078813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.078813 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.368 local terms energy: -91.398420 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -28.195 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -278.689098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.689098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.689098 (E_RNA) where: Base-Base interactions energy: -193.777 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.216 local terms energy: -84.696003 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -273.304815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.304815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.304815 (E_RNA) where: Base-Base interactions energy: -189.031 where: short stacking energy: -77.946 Base-Backbone interact. energy: -0.415 local terms energy: -83.858649 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -93.335871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.335871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.335871 (E_RNA) where: Base-Base interactions energy: -33.098 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.044 local terms energy: -60.194151 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -329.956229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.956229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.956229 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -97.331 Base-Backbone interact. energy: -1.158 local terms energy: -99.743288 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -26.993 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -321.903443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.903443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.903443 (E_RNA) where: Base-Base interactions energy: -217.727 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.127 local terms energy: -104.049102 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -329.816567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.816567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.816567 (E_RNA) where: Base-Base interactions energy: -230.986 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.838 local terms energy: -97.993270 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -29.617 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -317.319109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.319109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.319109 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.176 local terms energy: -93.894120 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -303.630390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.630390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.630390 (E_RNA) where: Base-Base interactions energy: -211.428 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.020 local terms energy: -92.182804 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -25.349 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -317.066507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.066507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.066507 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.003 local terms energy: -93.749317 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -283.788826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.788826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.788826 (E_RNA) where: Base-Base interactions energy: -199.169 where: short stacking energy: -85.596 Base-Backbone interact. energy: -0.084 local terms energy: -84.535561 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -284.432063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.432063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.432063 (E_RNA) where: Base-Base interactions energy: -205.738 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.161 local terms energy: -78.533878 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -8.802 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -281.886178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.886178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.886178 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.012 local terms energy: -82.137898 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -24.017 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: 454 Temperature: 1.350000 Total energy: -89.748117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.748117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.748117 (E_RNA) where: Base-Base interactions energy: -41.200 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.442 local terms energy: -48.105867 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: 0.851 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -324.592358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.592358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.592358 (E_RNA) where: Base-Base interactions energy: -225.179 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.006 local terms energy: -99.407185 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -27.482 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -323.015665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.015665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.015665 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.047 local terms energy: -103.306137 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -28.087 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -319.282762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.282762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.282762 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.095 local terms energy: -94.589611 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -316.954314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.954314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.954314 (E_RNA) where: Base-Base interactions energy: -220.251 where: short stacking energy: -91.114 Base-Backbone interact. energy: -1.097 local terms energy: -95.605756 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -310.994102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.994102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.994102 (E_RNA) where: Base-Base interactions energy: -216.111 where: short stacking energy: -86.560 Base-Backbone interact. energy: -0.019 local terms energy: -94.864151 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -293.491794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.491794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.491794 (E_RNA) where: Base-Base interactions energy: -205.478 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.579 local terms energy: -87.435194 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -299.527783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.527783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.527783 (E_RNA) where: Base-Base interactions energy: -218.738 where: short stacking energy: -77.893 Base-Backbone interact. energy: 0.130 local terms energy: -80.920530 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -22.233 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: 455 Temperature: 1.250000 Total energy: -291.230345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.230345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.230345 (E_RNA) where: Base-Base interactions energy: -203.132 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.005 local terms energy: -88.093113 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -275.437050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.437050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.437050 (E_RNA) where: Base-Base interactions energy: -193.305 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.103 local terms energy: -82.028650 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -6.264 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -99.815393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.815393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.815393 (E_RNA) where: Base-Base interactions energy: -40.665 where: short stacking energy: -35.990 Base-Backbone interact. energy: 0.609 local terms energy: -59.759663 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -333.128205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.128205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.128205 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.003 local terms energy: -103.699648 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -317.645690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.645690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.645690 (E_RNA) where: Base-Base interactions energy: -216.795 where: short stacking energy: -89.140 Base-Backbone interact. energy: -0.895 local terms energy: -99.955709 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -318.936206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.936206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.936206 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.001 local terms energy: -105.667715 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -312.882929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.882929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.882929 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.562 local terms energy: -93.930770 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -293.238723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.238723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.238723 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -78.947 Base-Backbone interact. energy: -0.859 local terms energy: -94.237925 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -19.804 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: 456 Temperature: 1.150000 Total energy: -306.339569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.339569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.339569 (E_RNA) where: Base-Base interactions energy: -217.530 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.045 local terms energy: -88.764108 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -25.734 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -294.284289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.284289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.284289 (E_RNA) where: Base-Base interactions energy: -204.028 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.088 local terms energy: -90.167484 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -15.308 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -303.824209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.824209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.824209 (E_RNA) where: Base-Base interactions energy: -203.259 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.228 local terms energy: -100.336784 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -281.943039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.943039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.943039 (E_RNA) where: Base-Base interactions energy: -203.774 where: short stacking energy: -79.601 Base-Backbone interact. energy: 0.024 local terms energy: -78.193602 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -93.675832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.675832 (E_RNA) where: Base-Base interactions energy: -32.622 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.125 local terms energy: -60.928404 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -2.648 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -328.841331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.841331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.841331 (E_RNA) where: Base-Base interactions energy: -221.762 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.015 local terms energy: -107.064246 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -315.937035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.937035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.937035 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -89.063 Base-Backbone interact. energy: -0.141 local terms energy: -99.490705 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -306.705767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.705767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.705767 (E_RNA) where: Base-Base interactions energy: -214.274 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.053 local terms energy: -92.379504 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -22.276 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -317.615907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.615907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.615907 (E_RNA) where: Base-Base interactions energy: -223.727 where: short stacking energy: -84.418 Base-Backbone interact. energy: -0.148 local terms energy: -93.741391 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -289.388698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.388698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.388698 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.077 local terms energy: -93.852772 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -303.530923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.530923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.530923 (E_RNA) where: Base-Base interactions energy: -206.911 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.051 local terms energy: -96.568539 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -305.823277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.823277 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.001 local terms energy: -84.474679 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -288.539790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.539790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.539790 (E_RNA) where: Base-Base interactions energy: -205.815 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.143 local terms energy: -82.581797 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -19.759 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -272.190694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.190694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.190694 (E_RNA) where: Base-Base interactions energy: -186.566 where: short stacking energy: -78.186 Base-Backbone interact. energy: -0.049 local terms energy: -85.575253 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -24.145 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: 457 Temperature: 1.350000 Total energy: -95.865493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.865493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.865493 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -35.052 Base-Backbone interact. energy: -0.155 local terms energy: -57.024854 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -318.809917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.809917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.809917 (E_RNA) where: Base-Base interactions energy: -219.766 where: short stacking energy: -80.881 Base-Backbone interact. energy: -0.191 local terms energy: -98.852793 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.384 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: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -326.444933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444933 (E_RNA) where: Base-Base interactions energy: -225.194 where: short stacking energy: -97.255 Base-Backbone interact. energy: -0.001 local terms energy: -101.249374 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -319.457814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.457814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.457814 (E_RNA) where: Base-Base interactions energy: -225.871 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.236 local terms energy: -93.351266 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -311.087321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.087321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.087321 (E_RNA) where: Base-Base interactions energy: -219.195 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.181 local terms energy: -91.711330 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -310.740995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.740995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.740995 (E_RNA) where: Base-Base interactions energy: -215.436 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.181 local terms energy: -95.123388 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -22.473 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -290.826331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.826331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.826331 (E_RNA) where: Base-Base interactions energy: -206.675 where: short stacking energy: -77.124 Base-Backbone interact. energy: -0.441 local terms energy: -83.709821 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -287.951018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.951018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.951018 (E_RNA) where: Base-Base interactions energy: -205.347 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.184 local terms energy: -82.419888 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -19.560 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: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -260.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.412669 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.186 local terms energy: -79.128720 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -277.310872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.310872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.310872 (E_RNA) where: Base-Base interactions energy: -192.066 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.163 local terms energy: -85.082232 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -95.603675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603675 (E_RNA) where: Base-Base interactions energy: -20.773 where: short stacking energy: -19.333 Base-Backbone interact. energy: -0.217 local terms energy: -74.612743 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -326.721900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.721900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.721900 (E_RNA) where: Base-Base interactions energy: -221.587 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.409 local terms energy: -104.726464 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -26.755 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -318.412699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.412699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.412699 (E_RNA) where: Base-Base interactions energy: -222.471 where: short stacking energy: -96.137 Base-Backbone interact. energy: -1.002 local terms energy: -94.939423 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -324.797869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.797869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.797869 (E_RNA) where: Base-Base interactions energy: -226.329 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.013 local terms energy: -98.455984 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -26.961 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -312.820908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.820908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.820908 (E_RNA) where: Base-Base interactions energy: -217.462 where: short stacking energy: -88.334 Base-Backbone interact. energy: -0.668 local terms energy: -94.690894 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -309.509981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.509981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.509981 (E_RNA) where: Base-Base interactions energy: -209.138 where: short stacking energy: -89.629 Base-Backbone interact. energy: -0.582 local terms energy: -99.790254 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -309.191370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.191370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.191370 (E_RNA) where: Base-Base interactions energy: -209.551 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.011 local terms energy: -99.629261 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -13.770 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -282.670153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.670153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.670153 (E_RNA) where: Base-Base interactions energy: -196.996 where: short stacking energy: -82.608 Base-Backbone interact. energy: 0.913 local terms energy: -86.587213 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -22.226 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -290.976612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.976612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.976612 (E_RNA) where: Base-Base interactions energy: -204.439 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.001 local terms energy: -86.536518 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -27.715 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: 459 Temperature: 1.300000 Total energy: -264.811392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.811392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.811392 (E_RNA) where: Base-Base interactions energy: -179.638 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.065 local terms energy: -85.108800 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -93.002701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.002701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.002701 (E_RNA) where: Base-Base interactions energy: -27.122 where: short stacking energy: -22.424 Base-Backbone interact. energy: -0.224 local terms energy: -65.656723 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -320.785833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.785833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.785833 (E_RNA) where: Base-Base interactions energy: -220.622 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.103 local terms energy: -100.060572 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -326.572801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.572801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.572801 (E_RNA) where: Base-Base interactions energy: -226.021 where: short stacking energy: -102.031 Base-Backbone interact. energy: 1.158 local terms energy: -101.709921 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -29.237 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: 460 Temperature: 1.000000 Total energy: -328.007268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.007268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.007268 (E_RNA) where: Base-Base interactions energy: -225.228 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.208 local terms energy: -102.570380 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -318.925165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.925165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.925165 (E_RNA) where: Base-Base interactions energy: -227.868 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.063 local terms energy: -90.993692 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -23.529 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -314.557112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.557112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.557112 (E_RNA) where: Base-Base interactions energy: -223.030 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.004 local terms energy: -91.523684 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -303.383394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.383394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.383394 (E_RNA) where: Base-Base interactions energy: -213.578 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.111 local terms energy: -89.694004 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -14.645 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -281.075101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.075101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.075101 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.190 local terms energy: -84.861383 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -266.273068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.273068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.273068 (E_RNA) where: Base-Base interactions energy: -181.244 where: short stacking energy: -80.160 Base-Backbone interact. energy: -0.905 local terms energy: -84.123853 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -22.359 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -227.656814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.656814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.656814 (E_RNA) where: Base-Base interactions energy: -162.185 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.795 local terms energy: -64.677423 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -96.884466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.884466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.884466 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -32.524 Base-Backbone interact. energy: -1.051 local terms energy: -54.122830 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -322.563574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.563574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.563574 (E_RNA) where: Base-Base interactions energy: -222.613 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.017 local terms energy: -99.933456 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -23.457 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -334.607851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.607851 (E_RNA) where: Base-Base interactions energy: -229.944 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.045 local terms energy: -104.618770 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -324.997353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.997353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.997353 (E_RNA) where: Base-Base interactions energy: -225.988 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.513 local terms energy: -98.496900 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -315.253770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.253770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.253770 (E_RNA) where: Base-Base interactions energy: -218.164 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.004 local terms energy: -97.085854 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.897 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -302.226290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.226290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.226290 (E_RNA) where: Base-Base interactions energy: -210.254 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.163 local terms energy: -91.809656 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -289.240998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.240998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.240998 (E_RNA) where: Base-Base interactions energy: -202.956 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.259 local terms energy: -86.026532 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -20.466 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -276.190314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.190314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.190314 (E_RNA) where: Base-Base interactions energy: -189.702 where: short stacking energy: -81.403 Base-Backbone interact. energy: -0.859 local terms energy: -85.629541 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -287.618672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.618672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.618672 (E_RNA) where: Base-Base interactions energy: -197.567 where: short stacking energy: -81.073 Base-Backbone interact. energy: -0.091 local terms energy: -89.960752 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -216.994630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.994630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.994630 (E_RNA) where: Base-Base interactions energy: -143.869 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.343 local terms energy: -72.782834 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -102.360405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.360405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.360405 (E_RNA) where: Base-Base interactions energy: -35.261 where: short stacking energy: -33.207 Base-Backbone interact. energy: -0.136 local terms energy: -66.963263 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -332.398403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.398403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.398403 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.107 local terms energy: -97.585627 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -26.148 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: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -332.892716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.892716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.892716 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.001 local terms energy: -102.432886 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -29.548 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -322.095501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.095501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.095501 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.489 local terms energy: -92.309313 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -325.681332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.681332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.681332 (E_RNA) where: Base-Base interactions energy: -235.874 where: short stacking energy: -90.991 Base-Backbone interact. energy: 3.057 local terms energy: -92.864055 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -25.264 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -309.132687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.132687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.132687 (E_RNA) where: Base-Base interactions energy: -218.157 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.168 local terms energy: -90.807233 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -24.586 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -302.868248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.868248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.868248 (E_RNA) where: Base-Base interactions energy: -213.695 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.057 local terms energy: -89.115948 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -293.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.783691 (E_RNA) where: Base-Base interactions energy: -199.869 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.003 local terms energy: -93.911440 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -268.104519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.104519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.104519 (E_RNA) where: Base-Base interactions energy: -184.075 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.354 local terms energy: -83.675561 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -16.605 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: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -235.226026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226026 (E_RNA) where: Base-Base interactions energy: -160.875 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.119 local terms energy: -74.232452 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -16.162 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -83.635134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.635134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.635134 (E_RNA) where: Base-Base interactions energy: -29.778 where: short stacking energy: -24.845 Base-Backbone interact. energy: 0.928 local terms energy: -54.784700 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -0.671 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: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -333.455225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.455225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.455225 (E_RNA) where: Base-Base interactions energy: -236.281 where: short stacking energy: -100.346 Base-Backbone interact. energy: -0.067 local terms energy: -97.107693 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -323.527820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.527820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.527820 (E_RNA) where: Base-Base interactions energy: -221.532 where: short stacking energy: -96.155 Base-Backbone interact. energy: 0.133 local terms energy: -102.128713 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -317.643526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.643526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.643526 (E_RNA) where: Base-Base interactions energy: -222.452 where: short stacking energy: -93.345 Base-Backbone interact. energy: -0.665 local terms energy: -94.527060 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -29.945 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -320.991450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.991450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.991450 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -91.223 Base-Backbone interact. energy: -0.029 local terms energy: -92.046786 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -305.740984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.740984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.740984 (E_RNA) where: Base-Base interactions energy: -211.152 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.020 local terms energy: -94.569111 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -26.977 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -307.206262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.206262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206262 (E_RNA) where: Base-Base interactions energy: -216.127 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.052 local terms energy: -91.026779 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -293.018326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.018326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.018326 (E_RNA) where: Base-Base interactions energy: -203.835 where: short stacking energy: -90.139 Base-Backbone interact. energy: -0.192 local terms energy: -88.991200 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -27.732 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -273.261954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.261954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261954 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -83.387 Base-Backbone interact. energy: 0.880 local terms energy: -89.482306 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -248.697660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.697660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.697660 (E_RNA) where: Base-Base interactions energy: -170.079 where: short stacking energy: -66.360 Base-Backbone interact. energy: -0.092 local terms energy: -78.526288 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -88.618893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.618893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.618893 (E_RNA) where: Base-Base interactions energy: -29.509 where: short stacking energy: -25.071 Base-Backbone interact. energy: -0.761 local terms energy: -58.348034 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: 5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -310.269052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.269052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.269052 (E_RNA) where: Base-Base interactions energy: -213.422 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.070 local terms energy: -96.777697 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -26.357 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -316.216290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.216290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.216290 (E_RNA) where: Base-Base interactions energy: -218.300 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.263 local terms energy: -97.653710 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -26.292 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -317.983540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.983540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983540 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.006 local terms energy: -92.698085 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -296.328497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.328497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.328497 (E_RNA) where: Base-Base interactions energy: -209.463 where: short stacking energy: -78.818 Base-Backbone interact. energy: -0.657 local terms energy: -86.208543 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -303.155336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.155336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.155336 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -85.932 Base-Backbone interact. energy: -0.291 local terms energy: -95.327944 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -302.336730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.336730 (E_RNA) where: Base-Base interactions energy: -211.870 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.010 local terms energy: -90.456649 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -21.066 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -312.184117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.184117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.184117 (E_RNA) where: Base-Base interactions energy: -221.735 where: short stacking energy: -92.397 Base-Backbone interact. energy: -0.035 local terms energy: -90.414770 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -29.135 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -287.011734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.011734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.011734 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.129 local terms energy: -79.376629 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -264.648623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.648623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.648623 (E_RNA) where: Base-Base interactions energy: -189.567 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.508 local terms energy: -74.573802 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -104.486121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.486121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.486121 (E_RNA) where: Base-Base interactions energy: -39.167 where: short stacking energy: -36.439 Base-Backbone interact. energy: -0.223 local terms energy: -65.096581 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -1.939 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -322.727419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.727419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.727419 (E_RNA) where: Base-Base interactions energy: -225.470 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.109 local terms energy: -97.148131 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -333.456002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.456002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.456002 (E_RNA) where: Base-Base interactions energy: -232.900 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.002 local terms energy: -100.553800 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.073 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -319.398526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.398526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.398526 (E_RNA) where: Base-Base interactions energy: -215.797 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.221 local terms energy: -103.380767 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -316.196611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.196611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.196611 (E_RNA) where: Base-Base interactions energy: -214.102 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.038 local terms energy: -102.057377 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -304.584726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.584726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584726 (E_RNA) where: Base-Base interactions energy: -227.800 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.021 local terms energy: -76.763336 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -283.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.895740 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -89.313 Base-Backbone interact. energy: 1.368 local terms energy: -87.792596 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -291.459219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.459219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.459219 (E_RNA) where: Base-Base interactions energy: -206.188 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.027 local terms energy: -85.244134 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -289.429402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.429402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.429402 (E_RNA) where: Base-Base interactions energy: -208.074 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.049 local terms energy: -81.306559 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -265.833924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.833924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.833924 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -76.304 Base-Backbone interact. energy: -0.672 local terms energy: -81.500243 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -17.167 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: 465 Temperature: 1.350000 Total energy: -93.192260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.192260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.192260 (E_RNA) where: Base-Base interactions energy: -29.255 where: short stacking energy: -28.783 Base-Backbone interact. energy: 1.019 local terms energy: -64.955463 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -4.342 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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -329.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.064129 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.092 local terms energy: -94.333621 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -331.432437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.432437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.432437 (E_RNA) where: Base-Base interactions energy: -230.471 where: short stacking energy: -99.511 Base-Backbone interact. energy: -0.000 local terms energy: -100.961385 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -28.067 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: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -319.037352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.037352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.037352 (E_RNA) where: Base-Base interactions energy: -219.288 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.008 local terms energy: -99.741204 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -29.113 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -313.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.776422 (E_RNA) where: Base-Base interactions energy: -209.938 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.018 local terms energy: -103.820507 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -30.984 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -288.407391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.407391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.407391 (E_RNA) where: Base-Base interactions energy: -195.012 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.150 local terms energy: -93.245247 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -20.109 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -302.441671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.441671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.441671 (E_RNA) where: Base-Base interactions energy: -204.574 where: short stacking energy: -84.363 Base-Backbone interact. energy: -0.149 local terms energy: -97.719188 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -299.303990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.303990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.303990 (E_RNA) where: Base-Base interactions energy: -212.174 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.043 local terms energy: -87.087466 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -12.166 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: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -287.513109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.513109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.513109 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.012 local terms energy: -95.317845 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -260.360585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.360585 (E_RNA) where: Base-Base interactions energy: -173.482 where: short stacking energy: -77.723 Base-Backbone interact. energy: 0.335 local terms energy: -87.214197 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -22.225 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -89.181489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.181489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.181489 (E_RNA) where: Base-Base interactions energy: -24.535 where: short stacking energy: -20.454 Base-Backbone interact. energy: -0.179 local terms energy: -64.467324 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: 1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -334.766948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.766948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766948 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.116 local terms energy: -98.858827 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -22.717 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -319.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.228639 (E_RNA) where: Base-Base interactions energy: -221.583 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.004 local terms energy: -97.641200 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -315.011884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.011884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.011884 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -91.951 Base-Backbone interact. energy: 0.050 local terms energy: -91.852491 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -286.706883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.706883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.706883 (E_RNA) where: Base-Base interactions energy: -199.555 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.797 local terms energy: -86.354929 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -308.646810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.646810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.646810 (E_RNA) where: Base-Base interactions energy: -218.347 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.283 local terms energy: -90.016812 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -26.711 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -310.076008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.076008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.076008 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.116 local terms energy: -88.008502 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -18.498 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: 467 Temperature: 1.200000 Total energy: -300.209769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.209769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.209769 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -85.380 Base-Backbone interact. energy: -0.002 local terms energy: -89.765972 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -25.796 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -293.922864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.922864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.922864 (E_RNA) where: Base-Base interactions energy: -206.292 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.001 local terms energy: -87.629921 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -278.411513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411513 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.093 local terms energy: -86.787400 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -107.819762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.819762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.819762 (E_RNA) where: Base-Base interactions energy: -49.722 where: short stacking energy: -38.155 Base-Backbone interact. energy: 0.466 local terms energy: -58.563966 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -320.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.198528 (E_RNA) where: Base-Base interactions energy: -227.064 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.015 local terms energy: -93.120059 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -321.560789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.560789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.560789 (E_RNA) where: Base-Base interactions energy: -219.105 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.073 local terms energy: -102.383064 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -321.602882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.602882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.602882 (E_RNA) where: Base-Base interactions energy: -228.539 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.057 local terms energy: -93.006525 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -320.923017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.923017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.923017 (E_RNA) where: Base-Base interactions energy: -217.059 where: short stacking energy: -95.754 Base-Backbone interact. energy: -0.001 local terms energy: -103.862966 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -312.765157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.765157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.765157 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.005 local terms energy: -88.264070 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -26.300 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -300.444039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.444039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.444039 (E_RNA) where: Base-Base interactions energy: -213.578 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.141 local terms energy: -86.725370 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -301.499054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.499054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.499054 (E_RNA) where: Base-Base interactions energy: -213.640 where: short stacking energy: -85.899 Base-Backbone interact. energy: -0.009 local terms energy: -87.850139 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -301.043178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.043178 (E_RNA) where: Base-Base interactions energy: -216.249 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.319 local terms energy: -84.475595 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -276.969727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.969727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.969727 (E_RNA) where: Base-Base interactions energy: -187.977 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.172 local terms energy: -88.821093 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -20.883 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -89.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.928100 (E_RNA) where: Base-Base interactions energy: -30.662 where: short stacking energy: -30.662 Base-Backbone interact. energy: -0.091 local terms energy: -59.175168 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -330.918161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.918161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.918161 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.058 local terms energy: -96.811377 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -24.883 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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -328.197261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.197261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197261 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.258 local terms energy: -103.727281 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -310.340311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.340311 (E_RNA) where: Base-Base interactions energy: -223.082 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.881 local terms energy: -86.378069 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -21.669 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -302.911979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.911979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.911979 (E_RNA) where: Base-Base interactions energy: -215.886 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.087 local terms energy: -86.939061 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -317.550814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.550814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.550814 (E_RNA) where: Base-Base interactions energy: -222.814 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.391 local terms energy: -94.346187 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -15.593 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -306.264520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.264520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.264520 (E_RNA) where: Base-Base interactions energy: -204.846 where: short stacking energy: -81.178 Base-Backbone interact. energy: -0.008 local terms energy: -101.411235 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -275.747535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.747535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.747535 (E_RNA) where: Base-Base interactions energy: -192.785 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.014 local terms energy: -82.947870 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -286.192256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.192256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.192256 (E_RNA) where: Base-Base interactions energy: -202.374 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.002 local terms energy: -83.816061 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -289.429575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.429575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.429575 (E_RNA) where: Base-Base interactions energy: -200.330 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.178 local terms energy: -88.921562 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -22.295 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: 469 Temperature: 1.350000 Total energy: -87.713221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.713221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.713221 (E_RNA) where: Base-Base interactions energy: -34.597 where: short stacking energy: -28.722 Base-Backbone interact. energy: -0.274 local terms energy: -52.841954 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -329.250032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.250032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.250032 (E_RNA) where: Base-Base interactions energy: -236.869 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.148 local terms energy: -92.232455 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -25.874 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -323.474266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.474266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.474266 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.190 local terms energy: -98.327269 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -321.336993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.336993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.336993 (E_RNA) where: Base-Base interactions energy: -215.161 where: short stacking energy: -91.294 Base-Backbone interact. energy: -0.639 local terms energy: -105.537799 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -316.712279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.712279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.712279 (E_RNA) where: Base-Base interactions energy: -223.747 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.028 local terms energy: -92.937865 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -316.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.293016 (E_RNA) where: Base-Base interactions energy: -222.263 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.004 local terms energy: -94.026437 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -311.409751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.409751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409751 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -93.184 Base-Backbone interact. energy: -0.244 local terms energy: -92.986514 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -287.745645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.745645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.745645 (E_RNA) where: Base-Base interactions energy: -206.934 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.188 local terms energy: -80.623624 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -15.817 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -277.944389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944389 (E_RNA) where: Base-Base interactions energy: -184.505 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.087 local terms energy: -93.352132 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -273.267328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.267328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267328 (E_RNA) where: Base-Base interactions energy: -185.385 where: short stacking energy: -74.908 Base-Backbone interact. energy: -0.030 local terms energy: -87.851503 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -22.929 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -91.038205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.038205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.038205 (E_RNA) where: Base-Base interactions energy: -26.634 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.241 local terms energy: -64.163269 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -333.900594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.900594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.900594 (E_RNA) where: Base-Base interactions energy: -238.656 where: short stacking energy: -95.955 Base-Backbone interact. energy: -0.407 local terms energy: -94.838099 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -15.094 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -323.220969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.220969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.220969 (E_RNA) where: Base-Base interactions energy: -216.790 where: short stacking energy: -93.261 Base-Backbone interact. energy: 0.045 local terms energy: -106.476761 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -318.561421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.561421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.561421 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.084 local terms energy: -95.517919 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -319.546127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.546127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.546127 (E_RNA) where: Base-Base interactions energy: -218.627 where: short stacking energy: -93.241 Base-Backbone interact. energy: -0.022 local terms energy: -100.897221 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -26.467 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -303.130355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.130355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.130355 (E_RNA) where: Base-Base interactions energy: -208.484 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.004 local terms energy: -94.643236 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -315.648493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.648493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.648493 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.069 local terms energy: -100.357042 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -26.502 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -287.104619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.104619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.104619 (E_RNA) where: Base-Base interactions energy: -199.253 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.028 local terms energy: -87.823624 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -25.292 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -296.223179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.223179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223179 (E_RNA) where: Base-Base interactions energy: -211.089 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.142 local terms energy: -84.992623 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -20.988 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: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -237.735673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.735673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.735673 (E_RNA) where: Base-Base interactions energy: -169.809 where: short stacking energy: -69.995 Base-Backbone interact. energy: 0.057 local terms energy: -67.983773 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -90.424575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.424575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.424575 (E_RNA) where: Base-Base interactions energy: -29.765 where: short stacking energy: -29.765 Base-Backbone interact. energy: 0.522 local terms energy: -61.181723 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: 0.738 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -333.923446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.923446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.923446 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -97.779 Base-Backbone interact. energy: -0.021 local terms energy: -93.330166 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -324.022044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.022044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.022044 (E_RNA) where: Base-Base interactions energy: -226.535 where: short stacking energy: -98.678 Base-Backbone interact. energy: -0.059 local terms energy: -97.427425 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -27.653 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -313.459823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.459823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.459823 (E_RNA) where: Base-Base interactions energy: -226.083 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.120 local terms energy: -87.255907 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -314.875685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.875685 (E_RNA) where: Base-Base interactions energy: -223.868 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.128 local terms energy: -90.879769 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -28.979 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -316.870807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.870807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.870807 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.014 local terms energy: -93.991366 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -304.242405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.242405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.242405 (E_RNA) where: Base-Base interactions energy: -225.594 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.181 local terms energy: -78.466819 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -24.158 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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -287.010552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.010552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.010552 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -86.505 Base-Backbone interact. energy: -0.050 local terms energy: -81.795409 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -22.909 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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -283.192058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.192058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.192058 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.117 local terms energy: -86.444460 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -235.131628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.131628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.131628 (E_RNA) where: Base-Base interactions energy: -145.575 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.107 local terms energy: -89.449590 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -104.362758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362758 (E_RNA) where: Base-Base interactions energy: -44.329 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.231 local terms energy: -59.802897 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -4.286 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -335.398846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398846 (E_RNA) where: Base-Base interactions energy: -230.334 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.040 local terms energy: -105.024481 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -324.825196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.825196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.825196 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -91.437 Base-Backbone interact. energy: -1.064 local terms energy: -99.652874 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -323.093870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.093870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.093870 (E_RNA) where: Base-Base interactions energy: -218.680 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.323 local terms energy: -104.090866 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -317.798055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.798055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.798055 (E_RNA) where: Base-Base interactions energy: -231.484 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.025 local terms energy: -86.288737 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -309.706418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.706418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.706418 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -91.513 Base-Backbone interact. energy: -0.004 local terms energy: -92.868630 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -299.952757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.952757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.952757 (E_RNA) where: Base-Base interactions energy: -215.955 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.005 local terms energy: -83.993277 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -281.264338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.264338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.264338 (E_RNA) where: Base-Base interactions energy: -207.232 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.064 local terms energy: -73.968258 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -22.635 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: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -271.993723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.993723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.993723 (E_RNA) where: Base-Base interactions energy: -193.166 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.457 local terms energy: -78.370883 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -18.405 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: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -226.082626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.082626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082626 (E_RNA) where: Base-Base interactions energy: -155.594 where: short stacking energy: -66.322 Base-Backbone interact. energy: -0.113 local terms energy: -70.374829 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -94.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.751672 (E_RNA) where: Base-Base interactions energy: -32.952 where: short stacking energy: -31.010 Base-Backbone interact. energy: 0.635 local terms energy: -62.435319 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -7.928 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -328.895798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.895798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.895798 (E_RNA) where: Base-Base interactions energy: -233.474 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.066 local terms energy: -95.356384 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -23.590 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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -328.589692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.589692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.589692 (E_RNA) where: Base-Base interactions energy: -224.158 where: short stacking energy: -93.638 Base-Backbone interact. energy: -1.210 local terms energy: -103.221131 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -327.786587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.786587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.786587 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.356 local terms energy: -100.512714 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -26.315 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -316.172338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.172338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.172338 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.533 local terms energy: -92.858538 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -24.156 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -305.752679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.752679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.752679 (E_RNA) where: Base-Base interactions energy: -209.159 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.220 local terms energy: -96.373671 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -300.628017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.628017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.628017 (E_RNA) where: Base-Base interactions energy: -207.182 where: short stacking energy: -93.597 Base-Backbone interact. energy: 0.583 local terms energy: -94.029642 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -289.294370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.294370 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.097 local terms energy: -79.972465 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -20.370 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -284.860124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.860124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.860124 (E_RNA) where: Base-Base interactions energy: -193.390 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.112 local terms energy: -91.357853 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -277.257637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.257637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.257637 (E_RNA) where: Base-Base interactions energy: -195.035 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.043 local terms energy: -82.180219 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -24.907 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: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -91.595487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.595487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.595487 (E_RNA) where: Base-Base interactions energy: -29.155 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.506 local terms energy: -61.934402 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -331.798510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.798510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.798510 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.058 local terms energy: -94.055184 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -328.439974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.439974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.439974 (E_RNA) where: Base-Base interactions energy: -232.968 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.055 local terms energy: -95.417338 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -321.367128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.367128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.367128 (E_RNA) where: Base-Base interactions energy: -228.843 where: short stacking energy: -90.634 Base-Backbone interact. energy: -0.008 local terms energy: -92.515946 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -318.077601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.077601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.077601 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.339 local terms energy: -95.261520 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -315.263454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.263454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.263454 (E_RNA) where: Base-Base interactions energy: -222.573 where: short stacking energy: -94.773 Base-Backbone interact. energy: -1.006 local terms energy: -91.684720 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -312.067870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.067870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.067870 (E_RNA) where: Base-Base interactions energy: -218.133 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.007 local terms energy: -93.927512 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -300.885681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.885681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.885681 (E_RNA) where: Base-Base interactions energy: -207.352 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.232 local terms energy: -93.301948 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -293.719424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.719424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.719424 (E_RNA) where: Base-Base interactions energy: -199.225 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.163 local terms energy: -94.331315 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -248.843855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.843855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.843855 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.126 local terms energy: -75.158810 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -97.074079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.074079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.074079 (E_RNA) where: Base-Base interactions energy: -42.032 where: short stacking energy: -17.606 Base-Backbone interact. energy: -1.218 local terms energy: -53.823758 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: 1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -332.198840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.198840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.198840 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.092 local terms energy: -99.817530 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -328.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.796617 (E_RNA) where: Base-Base interactions energy: -227.562 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.035 local terms energy: -101.199417 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -322.406708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.406708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.406708 (E_RNA) where: Base-Base interactions energy: -222.484 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.135 local terms energy: -99.788026 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -324.640950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.640950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.640950 (E_RNA) where: Base-Base interactions energy: -226.332 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.543 local terms energy: -97.765969 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -314.108815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108815 (E_RNA) where: Base-Base interactions energy: -210.009 where: short stacking energy: -88.666 Base-Backbone interact. energy: -0.293 local terms energy: -103.806684 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -304.930215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.930215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.930215 (E_RNA) where: Base-Base interactions energy: -213.878 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.081 local terms energy: -90.971874 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -295.125013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.125013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.125013 (E_RNA) where: Base-Base interactions energy: -206.728 where: short stacking energy: -89.888 Base-Backbone interact. energy: 1.121 local terms energy: -89.518209 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -15.842 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -291.613109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.613109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.613109 (E_RNA) where: Base-Base interactions energy: -202.190 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.003 local terms energy: -89.420460 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -286.597825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.597825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.597825 (E_RNA) where: Base-Base interactions energy: -197.569 where: short stacking energy: -78.833 Base-Backbone interact. energy: -0.064 local terms energy: -88.964986 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -23.211 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: 476 Temperature: 1.350000 Total energy: -96.516988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.516988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.516988 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -21.099 Base-Backbone interact. energy: -0.427 local terms energy: -52.944798 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: 3.330 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: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -338.596589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596589 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.192 local terms energy: -101.209589 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -324.009498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.009498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.009498 (E_RNA) where: Base-Base interactions energy: -224.961 where: short stacking energy: -82.941 Base-Backbone interact. energy: -1.052 local terms energy: -97.996662 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -319.668077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.668077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.668077 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.077 local terms energy: -100.168757 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -26.452 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -306.275101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.275101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.275101 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.096 local terms energy: -100.563310 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -26.358 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -305.694240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.694240 (E_RNA) where: Base-Base interactions energy: -205.225 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.076 local terms energy: -100.393213 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -306.947133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.947133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.947133 (E_RNA) where: Base-Base interactions energy: -219.838 where: short stacking energy: -88.828 Base-Backbone interact. energy: 0.263 local terms energy: -87.372143 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -25.922 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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -288.435099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.435099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435099 (E_RNA) where: Base-Base interactions energy: -200.218 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.100 local terms energy: -88.116877 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -293.081193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.081193 (E_RNA) where: Base-Base interactions energy: -214.097 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.424 local terms energy: -78.560038 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -287.879420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.879420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.879420 (E_RNA) where: Base-Base interactions energy: -200.750 where: short stacking energy: -80.566 Base-Backbone interact. energy: 1.458 local terms energy: -88.587766 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -91.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.559631 (E_RNA) where: Base-Base interactions energy: -34.309 where: short stacking energy: -34.309 Base-Backbone interact. energy: -0.005 local terms energy: -57.245239 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -329.831601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.831601 (E_RNA) where: Base-Base interactions energy: -230.636 where: short stacking energy: -95.475 Base-Backbone interact. energy: -0.006 local terms energy: -99.190070 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -325.496938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.496938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.496938 (E_RNA) where: Base-Base interactions energy: -230.587 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.298 local terms energy: -94.611727 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -24.349 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -316.395795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.395795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.395795 (E_RNA) where: Base-Base interactions energy: -220.913 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.126 local terms energy: -95.356299 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -312.195732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.195732 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -96.187 Base-Backbone interact. energy: -0.024 local terms energy: -90.062328 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -27.751 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -309.130159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.130159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.130159 (E_RNA) where: Base-Base interactions energy: -214.283 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.540 local terms energy: -94.307361 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -300.424906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.424906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.424906 (E_RNA) where: Base-Base interactions energy: -215.319 where: short stacking energy: -92.920 Base-Backbone interact. energy: 0.260 local terms energy: -85.365154 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -299.182985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.182985 (E_RNA) where: Base-Base interactions energy: -213.774 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.309 local terms energy: -85.099292 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -290.664112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.664112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.664112 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.254 local terms energy: -96.271184 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -282.112518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.112518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.112518 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -71.871 Base-Backbone interact. energy: 0.175 local terms energy: -84.539431 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -26.403 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: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -82.682529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.682529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.682529 (E_RNA) where: Base-Base interactions energy: -31.115 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.164 local terms energy: -51.403160 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: 1.490 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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -328.732138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.732138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.732138 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -101.342 Base-Backbone interact. energy: -2.560 local terms energy: -102.242237 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -329.058087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.058087 (E_RNA) where: Base-Base interactions energy: -232.353 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.028 local terms energy: -96.677423 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -315.538163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.538163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.538163 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.072 local terms energy: -101.749239 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -28.015 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -325.767768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.767768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767768 (E_RNA) where: Base-Base interactions energy: -232.641 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.239 local terms energy: -92.887070 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -303.066026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.066026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.066026 (E_RNA) where: Base-Base interactions energy: -219.769 where: short stacking energy: -88.753 Base-Backbone interact. energy: -0.115 local terms energy: -83.182333 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -310.113493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.113493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.113493 (E_RNA) where: Base-Base interactions energy: -212.228 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.014 local terms energy: -97.871093 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -276.318599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.318599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.318599 (E_RNA) where: Base-Base interactions energy: -196.239 where: short stacking energy: -85.378 Base-Backbone interact. energy: -0.298 local terms energy: -79.781575 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -21.365 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -290.995891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995891 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.007 local terms energy: -87.486127 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -256.080862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.080862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.080862 (E_RNA) where: Base-Base interactions energy: -184.494 where: short stacking energy: -75.949 Base-Backbone interact. energy: -0.160 local terms energy: -71.426784 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -99.170368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.170368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.170368 (E_RNA) where: Base-Base interactions energy: -39.177 where: short stacking energy: -35.051 Base-Backbone interact. energy: -0.146 local terms energy: -59.846770 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -1.321 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -333.770963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770963 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.444 local terms energy: -106.331977 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -27.409 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -329.871367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.871367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.871367 (E_RNA) where: Base-Base interactions energy: -226.587 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.006 local terms energy: -103.278684 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -330.390978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.390978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.390978 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.734 local terms energy: -96.065798 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -309.738404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.738404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.738404 (E_RNA) where: Base-Base interactions energy: -214.120 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.001 local terms energy: -95.617589 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -301.086392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.086392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.086392 (E_RNA) where: Base-Base interactions energy: -212.152 where: short stacking energy: -79.980 Base-Backbone interact. energy: -0.045 local terms energy: -88.888683 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -23.772 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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -292.942623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.942623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.942623 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.209 local terms energy: -92.452533 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -24.664 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -307.983775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.983775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.983775 (E_RNA) where: Base-Base interactions energy: -214.292 where: short stacking energy: -91.452 Base-Backbone interact. energy: -0.111 local terms energy: -93.580971 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -16.893 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -265.008147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.008147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008147 (E_RNA) where: Base-Base interactions energy: -185.692 where: short stacking energy: -74.694 Base-Backbone interact. energy: 0.635 local terms energy: -79.950714 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -17.008 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: 480 Temperature: 1.300000 Total energy: -286.535247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.535247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.535247 (E_RNA) where: Base-Base interactions energy: -201.027 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.666 local terms energy: -84.842231 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -88.662030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.662030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662030 (E_RNA) where: Base-Base interactions energy: -35.571 where: short stacking energy: -23.490 Base-Backbone interact. energy: -0.366 local terms energy: -52.724625 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -335.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.957312 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.056 local terms energy: -106.790023 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -30.858 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -326.860688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.860688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.860688 (E_RNA) where: Base-Base interactions energy: -232.376 where: short stacking energy: -99.611 Base-Backbone interact. energy: -0.008 local terms energy: -94.476756 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -317.170159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.170159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.170159 (E_RNA) where: Base-Base interactions energy: -219.368 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.391 local terms energy: -97.411344 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -310.974939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.974939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.974939 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.252 local terms energy: -90.687011 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -305.992607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.992607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.992607 (E_RNA) where: Base-Base interactions energy: -221.308 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.011 local terms energy: -84.673952 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -23.419 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -300.322557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.322557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322557 (E_RNA) where: Base-Base interactions energy: -210.689 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.020 local terms energy: -89.613296 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -25.455 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: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -296.683110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.683110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.683110 (E_RNA) where: Base-Base interactions energy: -214.978 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.091 local terms energy: -81.614380 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -24.140 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -289.182945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.182945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.182945 (E_RNA) where: Base-Base interactions energy: -191.188 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.032 local terms energy: -97.963678 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -24.326 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -275.566845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.566845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566845 (E_RNA) where: Base-Base interactions energy: -191.719 where: short stacking energy: -79.399 Base-Backbone interact. energy: 0.294 local terms energy: -84.142560 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -19.515 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: 481 Temperature: 1.350000 Total energy: -93.958146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.958146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.958146 (E_RNA) where: Base-Base interactions energy: -34.526 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.023 local terms energy: -59.408561 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -330.622985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.622985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.622985 (E_RNA) where: Base-Base interactions energy: -228.215 where: short stacking energy: -100.835 Base-Backbone interact. energy: 0.139 local terms energy: -102.546562 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -314.347140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347140 (E_RNA) where: Base-Base interactions energy: -212.954 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.043 local terms energy: -101.350253 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -326.343870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.343870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.343870 (E_RNA) where: Base-Base interactions energy: -228.338 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.152 local terms energy: -97.853425 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -12.759 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -299.459853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.459853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.459853 (E_RNA) where: Base-Base interactions energy: -208.544 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.413 local terms energy: -90.502306 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -305.439670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.439670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.439670 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -84.172 Base-Backbone interact. energy: -0.030 local terms energy: -101.015633 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -295.220124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.220124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.220124 (E_RNA) where: Base-Base interactions energy: -208.372 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.412 local terms energy: -86.436259 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -25.285 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -293.511552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.511552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.511552 (E_RNA) where: Base-Base interactions energy: -207.705 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.319 local terms energy: -85.487835 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -11.897 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: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -282.676266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.676266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.676266 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.115 local terms energy: -81.774259 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -282.253690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.253690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.253690 (E_RNA) where: Base-Base interactions energy: -201.132 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.081 local terms energy: -81.041066 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -98.720698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.720698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.720698 (E_RNA) where: Base-Base interactions energy: -34.992 where: short stacking energy: -29.243 Base-Backbone interact. energy: -1.082 local terms energy: -62.646410 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -0.358 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: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -332.554736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.554736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.554736 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.242 local terms energy: -101.928864 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -28.523 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -324.742342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.742342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.742342 (E_RNA) where: Base-Base interactions energy: -227.818 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.764 local terms energy: -96.160726 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -22.648 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -328.418401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.418401 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.613 local terms energy: -98.546094 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -303.461409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.461409 (E_RNA) where: Base-Base interactions energy: -209.716 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.217 local terms energy: -93.528506 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -297.585643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.585643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.585643 (E_RNA) where: Base-Base interactions energy: -214.500 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.145 local terms energy: -82.940819 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -319.432927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.432927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.432927 (E_RNA) where: Base-Base interactions energy: -228.816 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.325 local terms energy: -90.291603 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -29.403 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -295.606063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.606063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.606063 (E_RNA) where: Base-Base interactions energy: -202.916 where: short stacking energy: -80.496 Base-Backbone interact. energy: -0.171 local terms energy: -92.519412 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.583 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -287.253717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.253717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.253717 (E_RNA) where: Base-Base interactions energy: -197.435 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.098 local terms energy: -89.720710 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -22.187 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: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -282.527571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.527571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.527571 (E_RNA) where: Base-Base interactions energy: -194.238 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.912 local terms energy: -87.378117 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -84.064743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.064743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.064743 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -24.326 Base-Backbone interact. energy: -0.150 local terms energy: -51.176399 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: 1.050 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -332.737464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.737464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.737464 (E_RNA) where: Base-Base interactions energy: -231.311 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.033 local terms energy: -101.393859 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -332.758544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.758544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.758544 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.002 local terms energy: -94.439557 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -28.789 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: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -318.006881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.006881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.006881 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.003 local terms energy: -96.063834 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -24.883 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: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -301.104013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.104013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.104013 (E_RNA) where: Base-Base interactions energy: -207.874 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.792 local terms energy: -92.437813 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -11.220 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -311.384212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.384212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.384212 (E_RNA) where: Base-Base interactions energy: -213.514 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.005 local terms energy: -97.865772 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -304.679741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.679741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.679741 (E_RNA) where: Base-Base interactions energy: -226.669 where: short stacking energy: -89.961 Base-Backbone interact. energy: -1.128 local terms energy: -76.882598 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -291.431374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.431374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.431374 (E_RNA) where: Base-Base interactions energy: -204.264 where: short stacking energy: -84.164 Base-Backbone interact. energy: -0.018 local terms energy: -87.149434 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -277.858251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.858251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.858251 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.103 local terms energy: -85.517297 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -294.867370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.867370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.867370 (E_RNA) where: Base-Base interactions energy: -203.070 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.075 local terms energy: -91.722251 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -107.552394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.552394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.552394 (E_RNA) where: Base-Base interactions energy: -47.652 where: short stacking energy: -27.038 Base-Backbone interact. energy: -0.105 local terms energy: -59.795370 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -335.901057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.901057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.901057 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -98.452 Base-Backbone interact. energy: 1.147 local terms energy: -96.276804 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -28.438 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: 485 Temperature: 0.950000 Total energy: -332.281403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.281403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.281403 (E_RNA) where: Base-Base interactions energy: -223.021 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.979 local terms energy: -108.281261 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.223 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -320.082933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.082933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.082933 (E_RNA) where: Base-Base interactions energy: -224.065 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.041 local terms energy: -95.976738 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -27.162 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -317.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.015061 (E_RNA) where: Base-Base interactions energy: -218.258 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.557 local terms energy: -98.200101 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -304.205245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.205245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.205245 (E_RNA) where: Base-Base interactions energy: -216.659 where: short stacking energy: -81.470 Base-Backbone interact. energy: -0.003 local terms energy: -87.543238 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -294.265869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.265869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.265869 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.597 local terms energy: -92.463266 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -26.300 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -279.436488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.436488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.436488 (E_RNA) where: Base-Base interactions energy: -192.620 where: short stacking energy: -75.394 Base-Backbone interact. energy: -0.002 local terms energy: -86.813931 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -24.200 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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -277.645065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.645065 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.033 local terms energy: -81.011422 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -21.135 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: 485 Temperature: 1.300000 Total energy: -245.147086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.147086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.147086 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.045 local terms energy: -69.628543 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -18.180 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -95.731648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.731648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.731648 (E_RNA) where: Base-Base interactions energy: -36.513 where: short stacking energy: -34.317 Base-Backbone interact. energy: -0.628 local terms energy: -58.590920 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -331.462694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.462694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.462694 (E_RNA) where: Base-Base interactions energy: -225.143 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.008 local terms energy: -106.311872 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -328.623318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.623318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.623318 (E_RNA) where: Base-Base interactions energy: -230.402 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.637 local terms energy: -97.584518 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -317.747503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.747503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.747503 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.075 local terms energy: -98.739812 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -318.522610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.522610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.522610 (E_RNA) where: Base-Base interactions energy: -221.520 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.115 local terms energy: -96.887166 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -315.918511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918511 (E_RNA) where: Base-Base interactions energy: -221.787 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.545 local terms energy: -93.585953 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -304.346540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.346540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.346540 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.398 local terms energy: -79.057467 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -9.774 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -283.392279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392279 (E_RNA) where: Base-Base interactions energy: -209.165 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.065 local terms energy: -74.161805 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -19.564 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: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -289.506767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.506767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.506767 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.268 local terms energy: -88.486463 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -221.916705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.916705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.916705 (E_RNA) where: Base-Base interactions energy: -144.323 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.739 local terms energy: -76.854868 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -10.682 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -92.814269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.814269 (E_RNA) where: Base-Base interactions energy: -34.868 where: short stacking energy: -32.586 Base-Backbone interact. energy: 1.727 local terms energy: -59.672727 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -328.244248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.244248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.244248 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -93.699 Base-Backbone interact. energy: 0.053 local terms energy: -98.233318 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -328.036623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.036623 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.003 local terms energy: -105.225339 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -305.100506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.100506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.100506 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -86.913 Base-Backbone interact. energy: -0.001 local terms energy: -99.801555 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -313.899282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.899282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.899282 (E_RNA) where: Base-Base interactions energy: -218.423 where: short stacking energy: -86.631 Base-Backbone interact. energy: -0.189 local terms energy: -95.286575 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -28.484 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -315.689548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.689548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.689548 (E_RNA) where: Base-Base interactions energy: -215.184 where: short stacking energy: -88.723 Base-Backbone interact. energy: -0.577 local terms energy: -99.928826 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -28.262 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -278.177090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.177090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.177090 (E_RNA) where: Base-Base interactions energy: -201.744 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.024 local terms energy: -76.409194 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -304.899558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.899558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.899558 (E_RNA) where: Base-Base interactions energy: -212.293 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.106 local terms energy: -92.500596 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -21.553 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: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -288.522217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.522217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.522217 (E_RNA) where: Base-Base interactions energy: -192.961 where: short stacking energy: -90.246 Base-Backbone interact. energy: -0.077 local terms energy: -95.484154 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -264.000923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.000923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.000923 (E_RNA) where: Base-Base interactions energy: -186.579 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.687 local terms energy: -76.734423 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -89.345572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.345572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.345572 (E_RNA) where: Base-Base interactions energy: -30.131 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.170 local terms energy: -59.044863 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -336.043270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.043270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.043270 (E_RNA) where: Base-Base interactions energy: -237.049 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.003 local terms energy: -98.990716 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -26.976 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -328.010086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.010086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.010086 (E_RNA) where: Base-Base interactions energy: -232.466 where: short stacking energy: -89.094 Base-Backbone interact. energy: -0.602 local terms energy: -94.942243 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -24.619 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: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -319.083495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.083495 (E_RNA) where: Base-Base interactions energy: -221.106 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.117 local terms energy: -97.860327 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -315.753545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.753545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.753545 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.349 local terms energy: -101.132706 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -307.453057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.453057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.453057 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.012 local terms energy: -85.994687 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -300.425973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.425973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.425973 (E_RNA) where: Base-Base interactions energy: -204.659 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.015 local terms energy: -95.752031 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -291.074258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.074258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.074258 (E_RNA) where: Base-Base interactions energy: -208.434 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.027 local terms energy: -82.613295 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -283.747705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.747705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.747705 (E_RNA) where: Base-Base interactions energy: -202.968 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.120 local terms energy: -80.658945 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.872 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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -274.295315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.295315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.295315 (E_RNA) where: Base-Base interactions energy: -187.433 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.340 local terms energy: -86.521424 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -94.205376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.205376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.205376 (E_RNA) where: Base-Base interactions energy: -39.302 where: short stacking energy: -37.302 Base-Backbone interact. energy: 0.169 local terms energy: -55.072307 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -0.717 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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -333.113641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.113641 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.002 local terms energy: -103.415424 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -325.238749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.238749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.238749 (E_RNA) where: Base-Base interactions energy: -228.615 where: short stacking energy: -84.468 Base-Backbone interact. energy: 0.681 local terms energy: -97.304522 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -15.812 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: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -322.937232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.937232 (E_RNA) where: Base-Base interactions energy: -221.136 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.001 local terms energy: -101.800175 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.476 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: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -318.101107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.101107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.101107 (E_RNA) where: Base-Base interactions energy: -218.455 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.330 local terms energy: -99.315457 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -314.320730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.320730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.320730 (E_RNA) where: Base-Base interactions energy: -217.599 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.507 local terms energy: -96.214244 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -294.377006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.377006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.377006 (E_RNA) where: Base-Base interactions energy: -213.701 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.830 local terms energy: -79.845871 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -22.006 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: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -291.633494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.633494 (E_RNA) where: Base-Base interactions energy: -202.679 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.098 local terms energy: -88.856387 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -21.105 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -281.905584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.905584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.905584 (E_RNA) where: Base-Base interactions energy: -197.808 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.152 local terms energy: -83.946216 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -20.274 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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -272.855879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.855879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.855879 (E_RNA) where: Base-Base interactions energy: -189.181 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.129 local terms energy: -83.545874 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -95.513312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.513312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.513312 (E_RNA) where: Base-Base interactions energy: -35.976 where: short stacking energy: -26.939 Base-Backbone interact. energy: -0.135 local terms energy: -59.402825 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -324.333231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.333231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.333231 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.724 local terms energy: -94.858067 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -23.814 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -324.233148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.233148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.233148 (E_RNA) where: Base-Base interactions energy: -220.266 where: short stacking energy: -93.754 Base-Backbone interact. energy: -0.036 local terms energy: -103.931774 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -29.009 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -326.095204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.095204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.095204 (E_RNA) where: Base-Base interactions energy: -236.600 where: short stacking energy: -95.306 Base-Backbone interact. energy: 0.042 local terms energy: -89.537269 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.865 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -320.500639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.500639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.500639 (E_RNA) where: Base-Base interactions energy: -223.081 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.494 local terms energy: -96.925684 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -319.562969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.562969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.562969 (E_RNA) where: Base-Base interactions energy: -225.682 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.478 local terms energy: -93.402227 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -290.135726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.135726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.135726 (E_RNA) where: Base-Base interactions energy: -205.554 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.034 local terms energy: -84.548248 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -25.432 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: 490 Temperature: 1.200000 Total energy: -277.111471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.111471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.111471 (E_RNA) where: Base-Base interactions energy: -199.299 where: short stacking energy: -91.529 Base-Backbone interact. energy: -0.050 local terms energy: -77.762164 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -21.283 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: 490 Temperature: 1.250000 Total energy: -286.619196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.619196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.619196 (E_RNA) where: Base-Base interactions energy: -205.385 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.187 local terms energy: -81.046743 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -286.237729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.237729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.237729 (E_RNA) where: Base-Base interactions energy: -202.275 where: short stacking energy: -81.681 Base-Backbone interact. energy: -1.258 local terms energy: -82.704677 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -104.583163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.583163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583163 (E_RNA) where: Base-Base interactions energy: -53.726 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.375 local terms energy: -50.481786 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -10.420 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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -332.111463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.111463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.111463 (E_RNA) where: Base-Base interactions energy: -235.976 where: short stacking energy: -86.444 Base-Backbone interact. energy: -0.148 local terms energy: -95.988169 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -22.597 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: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -325.644867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.644867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.644867 (E_RNA) where: Base-Base interactions energy: -231.428 where: short stacking energy: -88.921 Base-Backbone interact. energy: -1.659 local terms energy: -92.557868 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -322.916886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.916886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.916886 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.002 local terms energy: -93.289363 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -27.990 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -321.346091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.346091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.346091 (E_RNA) where: Base-Base interactions energy: -229.219 where: short stacking energy: -91.419 Base-Backbone interact. energy: 0.260 local terms energy: -92.387829 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -306.829287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.829287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.829287 (E_RNA) where: Base-Base interactions energy: -214.778 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.087 local terms energy: -91.964227 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -305.932399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.932399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.932399 (E_RNA) where: Base-Base interactions energy: -213.741 where: short stacking energy: -88.212 Base-Backbone interact. energy: -0.010 local terms energy: -92.181819 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -287.303867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.303867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.303867 (E_RNA) where: Base-Base interactions energy: -203.096 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.595 local terms energy: -83.613206 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -292.803721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.803721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.803721 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -94.608 Base-Backbone interact. energy: -0.047 local terms energy: -88.018637 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -282.237184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.237184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.237184 (E_RNA) where: Base-Base interactions energy: -197.804 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.145 local terms energy: -84.288001 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -20.709 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: 491 Temperature: 1.350000 Total energy: -98.948664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.948664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.948664 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -27.167 Base-Backbone interact. energy: 2.239 local terms energy: -62.739298 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -11.241 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -330.761393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.761393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761393 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -87.152 Base-Backbone interact. energy: -1.623 local terms energy: -98.064200 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -22.542 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: 492 Temperature: 0.950000 Total energy: -327.960026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.960026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.960026 (E_RNA) where: Base-Base interactions energy: -226.675 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.001 local terms energy: -101.283878 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -321.412481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.412481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.412481 (E_RNA) where: Base-Base interactions energy: -230.954 where: short stacking energy: -100.816 Base-Backbone interact. energy: -0.001 local terms energy: -90.457501 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -318.175399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.175399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.175399 (E_RNA) where: Base-Base interactions energy: -222.609 where: short stacking energy: -90.215 Base-Backbone interact. energy: -1.374 local terms energy: -94.192501 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -29.523 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: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -296.656760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.656760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.656760 (E_RNA) where: Base-Base interactions energy: -206.617 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.192 local terms energy: -89.846834 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -24.164 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -308.579369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.579369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.579369 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -84.016 Base-Backbone interact. energy: 5.730 local terms energy: -88.363647 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -24.182 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -287.826830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.826830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.826830 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.010 local terms energy: -87.642779 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -281.635025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.635025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.635025 (E_RNA) where: Base-Base interactions energy: -195.271 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.004 local terms energy: -86.359705 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -24.231 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: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -264.939591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.939591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.939591 (E_RNA) where: Base-Base interactions energy: -187.132 where: short stacking energy: -76.001 Base-Backbone interact. energy: -0.171 local terms energy: -77.636849 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -88.188535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.188535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.188535 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -29.855 Base-Backbone interact. energy: -0.574 local terms energy: -53.092381 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: 4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -328.473424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.473424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.473424 (E_RNA) where: Base-Base interactions energy: -235.217 where: short stacking energy: -94.095 Base-Backbone interact. energy: -0.787 local terms energy: -92.468732 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -323.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.927574 (E_RNA) where: Base-Base interactions energy: -228.546 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.526 local terms energy: -94.855436 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -319.047766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.047766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.047766 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.110 local terms energy: -91.486234 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -309.166329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.166329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.166329 (E_RNA) where: Base-Base interactions energy: -210.398 where: short stacking energy: -90.171 Base-Backbone interact. energy: -0.154 local terms energy: -98.613462 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -26.311 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: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -317.200495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.200495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.200495 (E_RNA) where: Base-Base interactions energy: -220.733 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.441 local terms energy: -96.026819 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -285.739489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.739489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.739489 (E_RNA) where: Base-Base interactions energy: -198.478 where: short stacking energy: -85.502 Base-Backbone interact. energy: 0.538 local terms energy: -87.800119 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -22.748 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: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -286.500738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.500738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.500738 (E_RNA) where: Base-Base interactions energy: -197.731 where: short stacking energy: -79.832 Base-Backbone interact. energy: -0.017 local terms energy: -88.752163 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -289.508692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.508692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508692 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -83.921 Base-Backbone interact. energy: 1.855 local terms energy: -87.726406 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -21.448 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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -262.720721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.720721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.720721 (E_RNA) where: Base-Base interactions energy: -179.490 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.106 local terms energy: -83.124902 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -90.447980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.447980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.447980 (E_RNA) where: Base-Base interactions energy: -38.379 where: short stacking energy: -21.725 Base-Backbone interact. energy: -0.316 local terms energy: -51.752590 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 0.287 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: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -327.714633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.714633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.714633 (E_RNA) where: Base-Base interactions energy: -229.916 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.211 local terms energy: -97.587533 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -27.905 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -332.487819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.487819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.487819 (E_RNA) where: Base-Base interactions energy: -226.749 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.000 local terms energy: -105.738903 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -318.787102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.787102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787102 (E_RNA) where: Base-Base interactions energy: -224.756 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.202 local terms energy: -93.828444 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -24.624 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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -309.777128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.777128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.777128 (E_RNA) where: Base-Base interactions energy: -216.821 where: short stacking energy: -87.042 Base-Backbone interact. energy: -0.088 local terms energy: -92.868439 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -303.046005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.046005 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -92.412 Base-Backbone interact. energy: 0.962 local terms energy: -90.659024 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -21.225 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -296.478335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.478335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.478335 (E_RNA) where: Base-Base interactions energy: -208.074 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.019 local terms energy: -88.385485 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -288.088595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.088595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.088595 (E_RNA) where: Base-Base interactions energy: -197.745 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.254 local terms energy: -90.089033 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -19.488 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: 494 Temperature: 1.250000 Total energy: -267.659469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.659469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.659469 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -81.595 Base-Backbone interact. energy: 0.227 local terms energy: -87.723767 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -24.390 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -240.285686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.285686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.285686 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.084 local terms energy: -76.340920 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -91.045116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.045116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.045116 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -33.512 Base-Backbone interact. energy: -0.124 local terms energy: -56.402890 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: 1.704 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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -325.948445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.948445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.948445 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.099 local terms energy: -106.027068 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -316.342010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.342010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.342010 (E_RNA) where: Base-Base interactions energy: -217.171 where: short stacking energy: -94.901 Base-Backbone interact. energy: -0.006 local terms energy: -99.164415 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -317.091429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.091429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.091429 (E_RNA) where: Base-Base interactions energy: -220.583 where: short stacking energy: -94.794 Base-Backbone interact. energy: -0.036 local terms energy: -96.472278 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -29.117 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: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -312.813982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.813982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.813982 (E_RNA) where: Base-Base interactions energy: -218.872 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.002 local terms energy: -93.939966 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -28.824 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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -298.026482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.026482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.026482 (E_RNA) where: Base-Base interactions energy: -211.754 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.859 local terms energy: -85.413600 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -287.867513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.867513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.867513 (E_RNA) where: Base-Base interactions energy: -202.670 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.410 local terms energy: -84.788160 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -23.368 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: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -289.156584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.156584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.156584 (E_RNA) where: Base-Base interactions energy: -212.142 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.094 local terms energy: -76.921073 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -19.183 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -277.492952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.492952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.492952 (E_RNA) where: Base-Base interactions energy: -191.684 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.078 local terms energy: -85.730835 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -273.281876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.281876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.281876 (E_RNA) where: Base-Base interactions energy: -191.344 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.244 local terms energy: -81.693607 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -20.778 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: 495 Temperature: 1.350000 Total energy: -91.106256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.106256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.106256 (E_RNA) where: Base-Base interactions energy: -44.913 where: short stacking energy: -37.491 Base-Backbone interact. energy: 1.784 local terms energy: -47.977020 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -328.533481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.533481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.533481 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.002 local terms energy: -100.365748 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -321.561972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.561972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.561972 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -84.130 Base-Backbone interact. energy: -0.722 local terms energy: -88.525586 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -22.763 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -317.688727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.688727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.688727 (E_RNA) where: Base-Base interactions energy: -223.834 where: short stacking energy: -85.214 Base-Backbone interact. energy: -0.097 local terms energy: -93.757345 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -21.966 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: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -299.220805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.220805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.220805 (E_RNA) where: Base-Base interactions energy: -216.674 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.130 local terms energy: -82.417014 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -310.626412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.626412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.626412 (E_RNA) where: Base-Base interactions energy: -212.905 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.072 local terms energy: -97.649774 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -297.263619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.263619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.263619 (E_RNA) where: Base-Base interactions energy: -210.161 where: short stacking energy: -88.377 Base-Backbone interact. energy: -0.348 local terms energy: -86.754381 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -24.502 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -295.488074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.488074 (E_RNA) where: Base-Base interactions energy: -215.330 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.042 local terms energy: -80.116081 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -265.861419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.861419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.861419 (E_RNA) where: Base-Base interactions energy: -194.790 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.066 local terms energy: -71.005150 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -8.682 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -261.235653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.235653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.235653 (E_RNA) where: Base-Base interactions energy: -188.184 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.696 local terms energy: -72.355595 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -19.684 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -101.520746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.520746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520746 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -37.483 Base-Backbone interact. energy: -0.048 local terms energy: -61.141727 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -331.685501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.685501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.685501 (E_RNA) where: Base-Base interactions energy: -231.480 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.772 local terms energy: -99.433045 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -336.113499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.113499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.113499 (E_RNA) where: Base-Base interactions energy: -239.934 where: short stacking energy: -87.871 Base-Backbone interact. energy: -0.178 local terms energy: -96.001070 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -323.291297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.291297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.291297 (E_RNA) where: Base-Base interactions energy: -242.044 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.139 local terms energy: -81.107727 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -315.781848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.781848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.781848 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -90.977 Base-Backbone interact. energy: -0.387 local terms energy: -97.326464 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -23.868 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: 497 Temperature: 1.100000 Total energy: -303.271406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.271406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.271406 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -75.592 Base-Backbone interact. energy: -0.039 local terms energy: -90.073915 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -22.437 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: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -291.059154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.059154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.059154 (E_RNA) where: Base-Base interactions energy: -200.656 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.038 local terms energy: -90.365077 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -290.994240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994240 (E_RNA) where: Base-Base interactions energy: -211.535 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.048 local terms energy: -79.411568 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -24.039 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -280.308761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.308761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.308761 (E_RNA) where: Base-Base interactions energy: -189.930 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.902 local terms energy: -89.476435 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -13.769 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -247.346418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.346418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.346418 (E_RNA) where: Base-Base interactions energy: -174.201 where: short stacking energy: -65.751 Base-Backbone interact. energy: -0.099 local terms energy: -73.046786 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -109.937310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.937310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.937310 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -38.317 Base-Backbone interact. energy: -1.237 local terms energy: -70.383617 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -332.918102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.918102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.918102 (E_RNA) where: Base-Base interactions energy: -235.328 where: short stacking energy: -91.681 Base-Backbone interact. energy: -1.019 local terms energy: -96.571242 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -25.430 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -333.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.981897 (E_RNA) where: Base-Base interactions energy: -235.149 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.289 local terms energy: -98.543566 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -314.871825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871825 (E_RNA) where: Base-Base interactions energy: -208.505 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.323 local terms energy: -106.043937 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -312.989011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.989011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.989011 (E_RNA) where: Base-Base interactions energy: -211.589 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.002 local terms energy: -101.397176 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -30.118 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: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -317.988273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.988273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.988273 (E_RNA) where: Base-Base interactions energy: -214.160 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.052 local terms energy: -103.776819 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -28.707 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: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -305.474446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.474446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.474446 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -86.533 Base-Backbone interact. energy: 0.846 local terms energy: -91.655310 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -293.626071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.626071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.626071 (E_RNA) where: Base-Base interactions energy: -211.636 where: short stacking energy: -81.457 Base-Backbone interact. energy: -0.467 local terms energy: -81.522961 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -289.966147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.966147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.966147 (E_RNA) where: Base-Base interactions energy: -195.204 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.118 local terms energy: -94.644181 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -22.269 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: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -281.029193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.029193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.029193 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -82.573 Base-Backbone interact. energy: -0.057 local terms energy: -86.429830 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -94.827074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.827074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.827074 (E_RNA) where: Base-Base interactions energy: -35.555 where: short stacking energy: -33.132 Base-Backbone interact. energy: -1.682 local terms energy: -57.589978 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -334.431901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.431901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.431901 (E_RNA) where: Base-Base interactions energy: -233.649 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.326 local terms energy: -100.456497 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -321.419397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.419397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.419397 (E_RNA) where: Base-Base interactions energy: -221.586 where: short stacking energy: -93.844 Base-Backbone interact. energy: -0.048 local terms energy: -99.785803 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -16.785 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -316.211890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.211890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.211890 (E_RNA) where: Base-Base interactions energy: -215.575 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.008 local terms energy: -100.628429 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -312.996855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.996855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.996855 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.014 local terms energy: -100.373137 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -309.819066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.819066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.819066 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.008 local terms energy: -89.650678 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.061 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: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -303.326976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.326976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.326976 (E_RNA) where: Base-Base interactions energy: -209.305 where: short stacking energy: -82.719 Base-Backbone interact. energy: 1.056 local terms energy: -95.077977 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -22.297 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: 499 Temperature: 1.200000 Total energy: -293.349166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.349166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.349166 (E_RNA) where: Base-Base interactions energy: -200.819 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.000 local terms energy: -92.530135 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -24.996 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: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -279.660953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.660953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.660953 (E_RNA) where: Base-Base interactions energy: -199.355 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.306 local terms energy: -80.000117 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -13.405 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -272.326356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.326356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.326356 (E_RNA) where: Base-Base interactions energy: -188.495 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.054 local terms energy: -83.777740 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -91.428360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428360 (E_RNA) where: Base-Base interactions energy: -33.903 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.286 local terms energy: -57.239123 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -331.540532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.540532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.540532 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.987 local terms energy: -95.069241 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -23.729 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -324.783539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.783539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.783539 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.015 local terms energy: -100.042348 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -313.080106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.080106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.080106 (E_RNA) where: Base-Base interactions energy: -214.204 where: short stacking energy: -92.899 Base-Backbone interact. energy: -0.081 local terms energy: -98.795029 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -320.867028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.867028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.867028 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.029 local terms energy: -99.523479 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -304.578505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.578505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.578505 (E_RNA) where: Base-Base interactions energy: -215.631 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.356 local terms energy: -88.591381 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -290.240683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.240683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.240683 (E_RNA) where: Base-Base interactions energy: -203.554 where: short stacking energy: -79.116 Base-Backbone interact. energy: -0.237 local terms energy: -86.450396 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -272.864280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.864280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.864280 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.095 local terms energy: -85.468450 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -293.601270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.601270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.601270 (E_RNA) where: Base-Base interactions energy: -206.130 where: short stacking energy: -80.460 Base-Backbone interact. energy: -0.110 local terms energy: -87.361304 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -243.532188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532188 (E_RNA) where: Base-Base interactions energy: -163.012 where: short stacking energy: -72.385 Base-Backbone interact. energy: -0.189 local terms energy: -80.331697 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -19.370 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: 500 Temperature: 1.350000 Total energy: -89.762182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.762182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.762182 (E_RNA) where: Base-Base interactions energy: -44.411 where: short stacking energy: -31.637 Base-Backbone interact. energy: 0.214 local terms energy: -45.564887 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -335.662538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.662538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.662538 (E_RNA) where: Base-Base interactions energy: -244.667 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.557 local terms energy: -90.438590 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -27.149 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -331.725795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.725795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.725795 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.611 local terms energy: -99.786670 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -319.452176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.452176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.452176 (E_RNA) where: Base-Base interactions energy: -226.419 where: short stacking energy: -92.964 Base-Backbone interact. energy: -0.751 local terms energy: -92.282358 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -311.027640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.027640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.027640 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.459 local terms energy: -92.571485 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -316.043319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.043319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.043319 (E_RNA) where: Base-Base interactions energy: -214.060 where: short stacking energy: -96.258 Base-Backbone interact. energy: -1.741 local terms energy: -100.242543 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -287.123967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.123967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.123967 (E_RNA) where: Base-Base interactions energy: -201.175 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.012 local terms energy: -85.937448 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -298.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.395388 (E_RNA) where: Base-Base interactions energy: -206.955 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.001 local terms energy: -91.439497 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -28.099 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: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -281.221243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.221243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.221243 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.095 local terms energy: -82.946694 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -24.507 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: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -224.872659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.872659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.872659 (E_RNA) where: Base-Base interactions energy: -155.661 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.568 local terms energy: -68.643381 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -95.468635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.468635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.468635 (E_RNA) where: Base-Base interactions energy: -39.469 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.782 local terms energy: -55.217063 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -2.970 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14312231 moves confirmed later: 15859126 all moves confirmed: 30171357 percent of confirmed moves: 3.771420 current total energy: -299.751868 recalc. total energy: -299.751868 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14170301 moves confirmed later: 15694934 all moves confirmed: 29865235 percent of confirmed moves: 3.733154 current total energy: -289.259486 recalc. total energy: -289.259486 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14986122 moves confirmed later: 16757393 all moves confirmed: 31743515 percent of confirmed moves: 3.967939 current total energy: -266.579672 recalc. total energy: -266.579672 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13690702 moves confirmed later: 15031015 all moves confirmed: 28721717 percent of confirmed moves: 3.590215 current total energy: -276.748647 recalc. total energy: -276.748647 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 22832175 moves confirmed later: 27035276 all moves confirmed: 49867451 percent of confirmed moves: 6.233431 current total energy: -255.704479 recalc. total energy: -255.704479 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16082494 moves confirmed later: 18182944 all moves confirmed: 34265438 percent of confirmed moves: 4.283180 current total energy: -256.301109 recalc. total energy: -256.301109 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17216989 moves confirmed later: 19650263 all moves confirmed: 36867252 percent of confirmed moves: 4.608407 current total energy: -235.629913 recalc. total energy: -235.629913 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20746672 moves confirmed later: 24330830 all moves confirmed: 45077502 percent of confirmed moves: 5.634688 current total energy: -241.657880 recalc. total energy: -241.657880 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13665198 moves confirmed later: 14998616 all moves confirmed: 28663814 percent of confirmed moves: 3.582977 current total energy: -173.306628 recalc. total energy: -173.306628 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 31340452 moves confirmed later: 38283737 all moves confirmed: 69624189 percent of confirmed moves: 8.703024 current total energy: -62.276137 recalc. total energy: -62.276137 out arg RESULTS//1/wobble_2-0bb1ec43_01 Time of doing 8000000 iterations: 3201.544 seconds