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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/WT_RNA-df6ff271/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_RNA-df6ff271/inputs/seq.fa: 1 curr_seq: _GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUCUCUGUGGCGCAAUGGACGAGCGCGCUGGACUUCUAAUCCAGAGGUUCCGGGUUCGAGUCCCGGCAGAGAUG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -293.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.243907 (E_RNA) where: Base-Base interactions energy: -4.938 where: short stacking energy: -4.938 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -417.712527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.712527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.712527 (E_RNA) where: Base-Base interactions energy: -200.544 where: short stacking energy: -196.816 Base-Backbone interact. energy: -0.396 local terms energy: -216.771715 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -392.197885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.197885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.197885 (E_RNA) where: Base-Base interactions energy: -199.160 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.176 local terms energy: -192.862159 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -379.009047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.009047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.009047 (E_RNA) where: Base-Base interactions energy: -185.891 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.733 local terms energy: -192.385542 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -322.646210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.646210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.646210 (E_RNA) where: Base-Base interactions energy: -129.491 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.003 local terms energy: -193.152619 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -323.505930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.505930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505930 (E_RNA) where: Base-Base interactions energy: -146.733 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.863 local terms energy: -175.909612 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -27.532 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -303.234975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.234975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.234975 (E_RNA) where: Base-Base interactions energy: -28.799 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.000 local terms energy: -274.435581 where: bonds (distance) C4'-P energy: -67.476 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -294.614055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.614055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.614055 (E_RNA) where: Base-Base interactions energy: -32.183 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.000 local terms energy: -262.430551 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -62.252 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -58.152 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -293.093884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.093884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.093884 (E_RNA) where: Base-Base interactions energy: -7.138 where: short stacking energy: -7.138 Base-Backbone interact. energy: -0.000 local terms energy: -285.955437 where: bonds (distance) C4'-P energy: -70.692 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -62.029 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -292.844303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.844303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.844303 (E_RNA) where: Base-Base interactions energy: -8.985 where: short stacking energy: -8.985 Base-Backbone interact. energy: -0.000 local terms energy: -283.859082 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -61.813 tors. eta vs tors. theta energy: -32.929 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -293.319303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.319303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.319303 (E_RNA) where: Base-Base interactions energy: -6.786 where: short stacking energy: -6.786 Base-Backbone interact. energy: -0.000 local terms energy: -286.533494 where: bonds (distance) C4'-P energy: -71.557 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -475.379760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.379760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.379760 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -180.936 Base-Backbone interact. energy: -1.101 local terms energy: -218.489817 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -42.051 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -466.907993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.907993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.907993 (E_RNA) where: Base-Base interactions energy: -259.617 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.668 local terms energy: -206.623130 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -37.520 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -450.694236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.694236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.694236 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -159.165 Base-Backbone interact. energy: 1.105 local terms energy: -204.640696 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -37.667 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -343.190268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.190268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190268 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -124.549 Base-Backbone interact. energy: -1.172 local terms energy: -173.597230 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -27.919 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: 3 Temperature: 1.100000 Total energy: -332.246528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.246528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.246528 (E_RNA) where: Base-Base interactions energy: -156.999 where: short stacking energy: -122.018 Base-Backbone interact. energy: -2.004 local terms energy: -173.243490 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -25.649 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -296.698848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.698848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.698848 (E_RNA) where: Base-Base interactions energy: -125.075 where: short stacking energy: -86.902 Base-Backbone interact. energy: -0.939 local terms energy: -170.684951 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -326.308156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.308156 (E_RNA) where: Base-Base interactions energy: -187.572 where: short stacking energy: -93.440 Base-Backbone interact. energy: 3.322 local terms energy: -142.058255 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -294.221711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.221711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.221711 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -92.635 Base-Backbone interact. energy: -0.481 local terms energy: -149.338726 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -258.208274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.208274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.208274 (E_RNA) where: Base-Base interactions energy: -108.464 where: short stacking energy: -88.117 Base-Backbone interact. energy: -1.131 local terms energy: -148.612890 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.330 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -230.598936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.598936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.598936 (E_RNA) where: Base-Base interactions energy: -103.993 where: short stacking energy: -79.408 Base-Backbone interact. energy: 0.371 local terms energy: -126.976930 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -491.018877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.018877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018877 (E_RNA) where: Base-Base interactions energy: -283.236 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.726 local terms energy: -207.057410 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -40.332 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -530.561177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.561177 (E_RNA) where: Base-Base interactions energy: -326.048 where: short stacking energy: -159.848 Base-Backbone interact. energy: 0.319 local terms energy: -204.831747 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -36.467 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -538.219609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219609 (E_RNA) where: Base-Base interactions energy: -338.175 where: short stacking energy: -160.163 Base-Backbone interact. energy: -1.702 local terms energy: -198.341999 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -30.429 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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -389.827781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827781 (E_RNA) where: Base-Base interactions energy: -191.067 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.558 local terms energy: -198.202747 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -31.740 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: 4 Temperature: 1.100000 Total energy: -363.491158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.491158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.491158 (E_RNA) where: Base-Base interactions energy: -177.717 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.729 local terms energy: -185.045120 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -303.069065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.069065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.069065 (E_RNA) where: Base-Base interactions energy: -129.461 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.069 local terms energy: -173.539021 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -14.062 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: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -365.440763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.440763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.440763 (E_RNA) where: Base-Base interactions energy: -194.939 where: short stacking energy: -94.708 Base-Backbone interact. energy: 0.432 local terms energy: -170.933163 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -275.848923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.848923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.848923 (E_RNA) where: Base-Base interactions energy: -128.188 where: short stacking energy: -89.738 Base-Backbone interact. energy: -1.682 local terms energy: -145.978853 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -246.453673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.453673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.453673 (E_RNA) where: Base-Base interactions energy: -117.075 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.050 local terms energy: -129.328662 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -261.403185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.403185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.403185 (E_RNA) where: Base-Base interactions energy: -119.118 where: short stacking energy: -75.693 Base-Backbone interact. energy: -1.822 local terms energy: -140.462877 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -524.845172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.845172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845172 (E_RNA) where: Base-Base interactions energy: -314.050 where: short stacking energy: -177.361 Base-Backbone interact. energy: -0.533 local terms energy: -210.262008 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -605.055884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055884 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -185.645 Base-Backbone interact. energy: -0.638 local terms energy: -211.720803 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -39.772 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -529.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.919664 (E_RNA) where: Base-Base interactions energy: -333.221 where: short stacking energy: -140.234 Base-Backbone interact. energy: -1.507 local terms energy: -195.191680 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -28.918 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -399.105631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.105631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.105631 (E_RNA) where: Base-Base interactions energy: -195.865 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.687 local terms energy: -202.553322 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -25.679 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -391.577986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.577986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.577986 (E_RNA) where: Base-Base interactions energy: -218.090 where: short stacking energy: -121.248 Base-Backbone interact. energy: 2.189 local terms energy: -175.677083 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -363.731007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.731007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.731007 (E_RNA) where: Base-Base interactions energy: -183.023 where: short stacking energy: -117.182 Base-Backbone interact. energy: 4.495 local terms energy: -185.203231 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -26.640 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -356.898830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.898830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898830 (E_RNA) where: Base-Base interactions energy: -204.885 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.856 local terms energy: -151.158640 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -12.105 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: 5 Temperature: 1.250000 Total energy: -259.341189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.341189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.341189 (E_RNA) where: Base-Base interactions energy: -108.476 where: short stacking energy: -82.697 Base-Backbone interact. energy: -1.447 local terms energy: -149.418080 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -3.993 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -234.962415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.962415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.962415 (E_RNA) where: Base-Base interactions energy: -89.969 where: short stacking energy: -44.942 Base-Backbone interact. energy: -2.542 local terms energy: -142.451186 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: 9.515 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -211.139622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.139622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.139622 (E_RNA) where: Base-Base interactions energy: -69.428 where: short stacking energy: -51.186 Base-Backbone interact. energy: 0.831 local terms energy: -142.543189 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: 9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -633.188490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.188490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.188490 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -192.848 Base-Backbone interact. energy: -1.006 local terms energy: -227.520181 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -525.532992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.532992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.532992 (E_RNA) where: Base-Base interactions energy: -323.502 where: short stacking energy: -165.510 Base-Backbone interact. energy: -1.269 local terms energy: -200.761568 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -614.885826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.885826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.885826 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -189.951 Base-Backbone interact. energy: -1.786 local terms energy: -207.433417 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -42.851 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: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -374.068742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.068742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.068742 (E_RNA) where: Base-Base interactions energy: -183.518 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.713 local terms energy: -189.837387 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -19.452 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -418.476078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.476078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.476078 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -143.847 Base-Backbone interact. energy: -1.351 local terms energy: -165.906748 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -16.814 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: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -405.820266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.820266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.820266 (E_RNA) where: Base-Base interactions energy: -219.854 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.362 local terms energy: -185.603379 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -29.651 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: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -368.866321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.866321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.866321 (E_RNA) where: Base-Base interactions energy: -204.176 where: short stacking energy: -121.046 Base-Backbone interact. energy: 0.738 local terms energy: -165.428795 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -16.608 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -313.786782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.786782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.786782 (E_RNA) where: Base-Base interactions energy: -154.045 where: short stacking energy: -92.931 Base-Backbone interact. energy: -2.021 local terms energy: -157.721062 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -351.630732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.630732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.630732 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.546 local terms energy: -150.377364 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -14.234 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -214.220999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220999 (E_RNA) where: Base-Base interactions energy: -82.696 where: short stacking energy: -60.740 Base-Backbone interact. energy: 2.710 local terms energy: -134.234970 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: 11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -642.355480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.355480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.355480 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -188.818 Base-Backbone interact. energy: -2.668 local terms energy: -212.488097 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -41.262 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -668.470438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.470438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.470438 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -191.226 Base-Backbone interact. energy: -3.082 local terms energy: -225.899940 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -521.080410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.080410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.080410 (E_RNA) where: Base-Base interactions energy: -317.119 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.902 local terms energy: -203.059733 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -468.804113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.804113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.804113 (E_RNA) where: Base-Base interactions energy: -268.701 where: short stacking energy: -153.744 Base-Backbone interact. energy: -2.819 local terms energy: -197.283830 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -418.286233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.286233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.286233 (E_RNA) where: Base-Base interactions energy: -242.446 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.668 local terms energy: -175.172340 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -22.671 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: 7 Temperature: 1.150000 Total energy: -382.018519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018519 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.097 local terms energy: -188.179078 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -25.920 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -376.122178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.122178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.122178 (E_RNA) where: Base-Base interactions energy: -203.577 where: short stacking energy: -112.405 Base-Backbone interact. energy: 0.104 local terms energy: -172.649144 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -18.474 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -327.147750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.147750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.147750 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -108.910 Base-Backbone interact. energy: -1.366 local terms energy: -156.227623 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -9.083 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -282.317868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.317868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.317868 (E_RNA) where: Base-Base interactions energy: -140.121 where: short stacking energy: -71.129 Base-Backbone interact. energy: -1.297 local terms energy: -140.900547 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -215.092816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.092816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092816 (E_RNA) where: Base-Base interactions energy: -77.840 where: short stacking energy: -53.124 Base-Backbone interact. energy: -1.376 local terms energy: -135.877260 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: 7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -679.364311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.364311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.364311 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -202.131 Base-Backbone interact. energy: -2.696 local terms energy: -233.229890 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -639.320277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.320277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.320277 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -189.229 Base-Backbone interact. energy: -0.473 local terms energy: -200.868748 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -504.572058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.572058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.572058 (E_RNA) where: Base-Base interactions energy: -306.332 where: short stacking energy: -176.636 Base-Backbone interact. energy: 1.241 local terms energy: -199.480442 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -499.174160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174160 (E_RNA) where: Base-Base interactions energy: -311.078 where: short stacking energy: -168.038 Base-Backbone interact. energy: -1.551 local terms energy: -186.544619 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -37.533 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -468.550368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.550368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.550368 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.663 local terms energy: -199.336603 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -414.696158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.696158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.696158 (E_RNA) where: Base-Base interactions energy: -233.520 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.382 local terms energy: -180.793263 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -31.755 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: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -348.588734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.588734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.588734 (E_RNA) where: Base-Base interactions energy: -183.246 where: short stacking energy: -106.372 Base-Backbone interact. energy: 0.012 local terms energy: -165.354913 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -345.931928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.931928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.931928 (E_RNA) where: Base-Base interactions energy: -185.271 where: short stacking energy: -128.162 Base-Backbone interact. energy: -0.449 local terms energy: -160.212001 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -225.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.881958 (E_RNA) where: Base-Base interactions energy: -85.098 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.878 local terms energy: -139.906711 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -206.913053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.913053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.913053 (E_RNA) where: Base-Base interactions energy: -73.751 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.561 local terms energy: -132.600904 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -687.286851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.286851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.286851 (E_RNA) where: Base-Base interactions energy: -453.080 where: short stacking energy: -202.541 Base-Backbone interact. energy: 1.567 local terms energy: -235.773800 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -628.957972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.957972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.957972 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -189.602 Base-Backbone interact. energy: 0.578 local terms energy: -208.782949 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -40.834 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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -543.792560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.792560 (E_RNA) where: Base-Base interactions energy: -344.651 where: short stacking energy: -181.345 Base-Backbone interact. energy: 1.209 local terms energy: -200.351127 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -36.691 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -470.471957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.471957 (E_RNA) where: Base-Base interactions energy: -258.195 where: short stacking energy: -145.859 Base-Backbone interact. energy: 0.543 local terms energy: -212.819464 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -31.298 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -438.902277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.902277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.902277 (E_RNA) where: Base-Base interactions energy: -250.564 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.046 local terms energy: -188.292363 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -356.578909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.578909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.578909 (E_RNA) where: Base-Base interactions energy: -188.737 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.713 local terms energy: -167.129339 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -431.538767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.538767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.538767 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -134.084 Base-Backbone interact. energy: -0.879 local terms energy: -166.998412 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -432.985738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.985738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.985738 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -116.546 Base-Backbone interact. energy: -1.480 local terms energy: -168.702745 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -244.071992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.071992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.071992 (E_RNA) where: Base-Base interactions energy: -88.708 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.281 local terms energy: -155.083154 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -222.669033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.669033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.669033 (E_RNA) where: Base-Base interactions energy: -87.722 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.180 local terms energy: -134.767111 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: 5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -683.418583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.418583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.418583 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -195.262 Base-Backbone interact. energy: -2.976 local terms energy: -238.375531 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -49.494 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -655.214839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.214839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.214839 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -183.833 Base-Backbone interact. energy: 0.279 local terms energy: -218.288855 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -566.179042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179042 (E_RNA) where: Base-Base interactions energy: -350.503 where: short stacking energy: -188.649 Base-Backbone interact. energy: -2.118 local terms energy: -213.558512 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -44.085 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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -499.242561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.242561 (E_RNA) where: Base-Base interactions energy: -299.674 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.804 local terms energy: -198.765102 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -402.469373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.469373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.469373 (E_RNA) where: Base-Base interactions energy: -218.163 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.594 local terms energy: -183.712463 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -398.597088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.597088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.597088 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -127.975 Base-Backbone interact. energy: -2.196 local terms energy: -188.449702 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -488.689437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.689437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.689437 (E_RNA) where: Base-Base interactions energy: -284.465 where: short stacking energy: -152.946 Base-Backbone interact. energy: -1.023 local terms energy: -203.200876 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -432.882421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.882421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.882421 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -119.394 Base-Backbone interact. energy: -1.174 local terms energy: -159.029830 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -221.741857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.741857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.741857 (E_RNA) where: Base-Base interactions energy: -77.118 where: short stacking energy: -74.544 Base-Backbone interact. energy: 1.166 local terms energy: -145.790117 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -226.256559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.256559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.256559 (E_RNA) where: Base-Base interactions energy: -85.989 where: short stacking energy: -81.870 Base-Backbone interact. energy: 0.002 local terms energy: -140.269509 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: 3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -685.046255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.046255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.046255 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -203.581 Base-Backbone interact. energy: -0.959 local terms energy: -239.056194 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -51.214 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -699.105265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.105265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.105265 (E_RNA) where: Base-Base interactions energy: -482.592 where: short stacking energy: -206.249 Base-Backbone interact. energy: -0.305 local terms energy: -216.208750 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -587.130316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130316 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -187.998 Base-Backbone interact. energy: -0.594 local terms energy: -224.381572 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -525.750136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.750136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.750136 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -179.501 Base-Backbone interact. energy: -0.769 local terms energy: -210.373131 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -43.915 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -406.806483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.806483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806483 (E_RNA) where: Base-Base interactions energy: -239.601 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.024 local terms energy: -167.181801 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -17.533 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -480.447746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.447746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447746 (E_RNA) where: Base-Base interactions energy: -307.649 where: short stacking energy: -138.969 Base-Backbone interact. energy: -1.068 local terms energy: -171.731238 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -357.419413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.419413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.419413 (E_RNA) where: Base-Base interactions energy: -192.048 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.452 local terms energy: -164.918861 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -21.387 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: 11 Temperature: 1.250000 Total energy: -398.712224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.712224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.712224 (E_RNA) where: Base-Base interactions energy: -240.431 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.261 local terms energy: -158.020200 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -12.359 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -243.491762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.491762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.491762 (E_RNA) where: Base-Base interactions energy: -117.105 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.190 local terms energy: -126.196893 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -1.133 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -280.534904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.534904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.534904 (E_RNA) where: Base-Base interactions energy: -142.586 where: short stacking energy: -74.104 Base-Backbone interact. energy: 2.560 local terms energy: -140.508575 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -747.466021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.466021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.466021 (E_RNA) where: Base-Base interactions energy: -500.914 where: short stacking energy: -213.419 Base-Backbone interact. energy: -1.008 local terms energy: -245.544023 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -690.143459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.143459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.143459 (E_RNA) where: Base-Base interactions energy: -457.747 where: short stacking energy: -206.178 Base-Backbone interact. energy: -0.899 local terms energy: -231.497923 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -608.837152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.837152 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -179.736 Base-Backbone interact. energy: -1.029 local terms energy: -221.075795 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -523.937328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.937328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.937328 (E_RNA) where: Base-Base interactions energy: -303.842 where: short stacking energy: -174.616 Base-Backbone interact. energy: -1.027 local terms energy: -219.068712 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -509.540336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.540336 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -159.859 Base-Backbone interact. energy: -1.231 local terms energy: -193.763707 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -417.349572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.349572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.349572 (E_RNA) where: Base-Base interactions energy: -217.904 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.371 local terms energy: -199.074768 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -419.146762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.146762 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.632 local terms energy: -170.523985 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -349.336278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.336278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.336278 (E_RNA) where: Base-Base interactions energy: -184.737 where: short stacking energy: -102.492 Base-Backbone interact. energy: 0.275 local terms energy: -164.873630 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -343.324641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.324641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.324641 (E_RNA) where: Base-Base interactions energy: -187.720 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.979 local terms energy: -154.625373 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -233.742533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.742533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.742533 (E_RNA) where: Base-Base interactions energy: -81.240 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.769 local terms energy: -151.733530 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -739.024063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.024063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.024063 (E_RNA) where: Base-Base interactions energy: -491.688 where: short stacking energy: -215.371 Base-Backbone interact. energy: -0.861 local terms energy: -246.474606 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -62.137 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -699.663169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.663169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.663169 (E_RNA) where: Base-Base interactions energy: -479.256 where: short stacking energy: -196.621 Base-Backbone interact. energy: -0.720 local terms energy: -219.687212 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -665.465309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.465309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.465309 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -203.925 Base-Backbone interact. energy: 2.072 local terms energy: -220.097482 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -48.863 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -559.063603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063603 (E_RNA) where: Base-Base interactions energy: -357.374 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.384 local terms energy: -201.305827 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -491.030792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.030792 (E_RNA) where: Base-Base interactions energy: -308.796 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.444 local terms energy: -181.790631 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -449.578712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.578712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.578712 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.318 local terms energy: -184.415096 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -415.843612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.843612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.843612 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -149.558 Base-Backbone interact. energy: -1.621 local terms energy: -175.250671 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -24.459 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -345.668910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.668910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.668910 (E_RNA) where: Base-Base interactions energy: -188.122 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.751 local terms energy: -156.795741 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -302.296920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.296920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.296920 (E_RNA) where: Base-Base interactions energy: -146.997 where: short stacking energy: -74.553 Base-Backbone interact. energy: -1.074 local terms energy: -154.226489 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -230.007399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.007399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.007399 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -64.731 Base-Backbone interact. energy: -1.160 local terms energy: -139.417131 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: 2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -732.477336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.477336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.477336 (E_RNA) where: Base-Base interactions energy: -485.003 where: short stacking energy: -215.376 Base-Backbone interact. energy: 2.563 local terms energy: -250.036928 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -60.521 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -703.166059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.166059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.166059 (E_RNA) where: Base-Base interactions energy: -477.579 where: short stacking energy: -195.108 Base-Backbone interact. energy: -0.550 local terms energy: -225.037184 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -661.811563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.811563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.811563 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -201.589 Base-Backbone interact. energy: 0.860 local terms energy: -229.042826 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -56.346 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: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -608.740908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.740908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.740908 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.091 local terms energy: -217.293193 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -40.271 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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -487.118368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.118368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118368 (E_RNA) where: Base-Base interactions energy: -301.895 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.299 local terms energy: -184.924040 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -465.347992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.347992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.347992 (E_RNA) where: Base-Base interactions energy: -275.347 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.161 local terms energy: -189.839861 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -407.622710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.622710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.622710 (E_RNA) where: Base-Base interactions energy: -227.228 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.014 local terms energy: -180.380286 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -392.451201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.451201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.451201 (E_RNA) where: Base-Base interactions energy: -222.766 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.528 local terms energy: -169.157359 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -13.459 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: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -311.408864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.408864 (E_RNA) where: Base-Base interactions energy: -170.633 where: short stacking energy: -100.164 Base-Backbone interact. energy: -0.857 local terms energy: -139.918538 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -220.847638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.847638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.847638 (E_RNA) where: Base-Base interactions energy: -80.725 where: short stacking energy: -73.292 Base-Backbone interact. energy: 0.485 local terms energy: -140.607345 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -750.301884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.301884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.301884 (E_RNA) where: Base-Base interactions energy: -492.030 where: short stacking energy: -217.761 Base-Backbone interact. energy: -0.763 local terms energy: -257.508832 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -61.844 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -699.797059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.797059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.797059 (E_RNA) where: Base-Base interactions energy: -481.174 where: short stacking energy: -184.187 Base-Backbone interact. energy: -2.220 local terms energy: -216.402905 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -674.878608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.878608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.878608 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.288 local terms energy: -236.934388 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -44.805 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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -617.771676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.771676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.771676 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -181.865 Base-Backbone interact. energy: -0.004 local terms energy: -212.238306 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -473.652454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.652454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.652454 (E_RNA) where: Base-Base interactions energy: -275.081 where: short stacking energy: -160.088 Base-Backbone interact. energy: -1.457 local terms energy: -197.114485 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -467.854364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.854364 (E_RNA) where: Base-Base interactions energy: -290.382 where: short stacking energy: -152.582 Base-Backbone interact. energy: -1.234 local terms energy: -176.238904 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -414.725718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.725718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.725718 (E_RNA) where: Base-Base interactions energy: -238.340 where: short stacking energy: -126.612 Base-Backbone interact. energy: 6.564 local terms energy: -182.948954 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -373.235051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.235051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.235051 (E_RNA) where: Base-Base interactions energy: -195.972 where: short stacking energy: -115.939 Base-Backbone interact. energy: -1.065 local terms energy: -176.197430 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -313.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.299327 (E_RNA) where: Base-Base interactions energy: -162.866 where: short stacking energy: -99.928 Base-Backbone interact. energy: 3.166 local terms energy: -153.599569 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -218.516201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.516201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.516201 (E_RNA) where: Base-Base interactions energy: -67.714 where: short stacking energy: -48.328 Base-Backbone interact. energy: 1.136 local terms energy: -151.937408 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: 6.956 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: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -741.399047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.399047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.399047 (E_RNA) where: Base-Base interactions energy: -499.365 where: short stacking energy: -231.190 Base-Backbone interact. energy: 0.647 local terms energy: -242.680945 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -67.466 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -661.005086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.005086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.005086 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -182.190 Base-Backbone interact. energy: -1.715 local terms energy: -210.691646 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -707.541326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.541326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.541326 (E_RNA) where: Base-Base interactions energy: -473.869 where: short stacking energy: -206.191 Base-Backbone interact. energy: 0.371 local terms energy: -234.043522 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -637.766210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.766210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.766210 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -167.361 Base-Backbone interact. energy: 0.639 local terms energy: -213.442410 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -42.557 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -510.587359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.587359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.587359 (E_RNA) where: Base-Base interactions energy: -310.602 where: short stacking energy: -144.917 Base-Backbone interact. energy: -2.113 local terms energy: -197.872432 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -511.242952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.242952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242952 (E_RNA) where: Base-Base interactions energy: -316.560 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.501 local terms energy: -194.182735 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -446.658785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.658785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.658785 (E_RNA) where: Base-Base interactions energy: -250.771 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.947 local terms energy: -194.940856 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -427.928485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.928485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.928485 (E_RNA) where: Base-Base interactions energy: -255.107 where: short stacking energy: -118.431 Base-Backbone interact. energy: 1.955 local terms energy: -174.776202 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -295.769931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.769931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.769931 (E_RNA) where: Base-Base interactions energy: -145.658 where: short stacking energy: -86.289 Base-Backbone interact. energy: -1.233 local terms energy: -148.879544 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -248.708820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.708820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.708820 (E_RNA) where: Base-Base interactions energy: -124.550 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.656 local terms energy: -123.502429 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -738.751276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.751276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.751276 (E_RNA) where: Base-Base interactions energy: -485.576 where: short stacking energy: -218.988 Base-Backbone interact. energy: -0.906 local terms energy: -252.268750 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -734.041747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.041747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.041747 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -220.122 Base-Backbone interact. energy: -0.876 local terms energy: -245.431423 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -670.800176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.800176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.800176 (E_RNA) where: Base-Base interactions energy: -459.355 where: short stacking energy: -213.800 Base-Backbone interact. energy: -2.235 local terms energy: -209.209722 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -637.839005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.839005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.839005 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -182.700 Base-Backbone interact. energy: -0.540 local terms energy: -217.561081 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -542.517775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.517775 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -164.253 Base-Backbone interact. energy: 1.185 local terms energy: -201.144542 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -488.342982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.342982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.342982 (E_RNA) where: Base-Base interactions energy: -293.333 where: short stacking energy: -160.963 Base-Backbone interact. energy: -1.272 local terms energy: -193.738554 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -438.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.098388 (E_RNA) where: Base-Base interactions energy: -242.503 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.171 local terms energy: -195.424627 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -452.780744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.780744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.780744 (E_RNA) where: Base-Base interactions energy: -291.867 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.743 local terms energy: -160.170977 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -295.262485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.262485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.262485 (E_RNA) where: Base-Base interactions energy: -162.843 where: short stacking energy: -96.923 Base-Backbone interact. energy: -1.079 local terms energy: -131.340571 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -224.685455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.685455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685455 (E_RNA) where: Base-Base interactions energy: -83.756 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.023 local terms energy: -140.906866 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -764.865780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.865780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.865780 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -231.639 Base-Backbone interact. energy: -0.767 local terms energy: -236.729593 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -730.320652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.320652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.320652 (E_RNA) where: Base-Base interactions energy: -493.846 where: short stacking energy: -214.837 Base-Backbone interact. energy: 1.486 local terms energy: -237.961221 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -59.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -655.632899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.632899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.632899 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -195.983 Base-Backbone interact. energy: 0.177 local terms energy: -210.729359 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -629.881601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.881601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.881601 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -188.734 Base-Backbone interact. energy: -0.518 local terms energy: -210.426117 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -49.330 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -592.296747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296747 (E_RNA) where: Base-Base interactions energy: -390.858 where: short stacking energy: -197.333 Base-Backbone interact. energy: -0.153 local terms energy: -201.285873 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -46.340 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -471.847000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.847000 (E_RNA) where: Base-Base interactions energy: -290.231 where: short stacking energy: -135.618 Base-Backbone interact. energy: -1.370 local terms energy: -180.245500 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -466.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037402 (E_RNA) where: Base-Base interactions energy: -279.330 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.088 local terms energy: -186.619358 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -365.999895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.999895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.999895 (E_RNA) where: Base-Base interactions energy: -203.396 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.140 local terms energy: -162.463533 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -314.184974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.184974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.184974 (E_RNA) where: Base-Base interactions energy: -157.202 where: short stacking energy: -103.077 Base-Backbone interact. energy: 0.188 local terms energy: -157.171062 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -222.692033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.692033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.692033 (E_RNA) where: Base-Base interactions energy: -87.504 where: short stacking energy: -71.598 Base-Backbone interact. energy: -0.124 local terms energy: -135.063661 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: 0.080 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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -795.618864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.618864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.618864 (E_RNA) where: Base-Base interactions energy: -543.600 where: short stacking energy: -230.327 Base-Backbone interact. energy: -0.094 local terms energy: -251.924566 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -761.460493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.460493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.460493 (E_RNA) where: Base-Base interactions energy: -535.851 where: short stacking energy: -219.461 Base-Backbone interact. energy: -1.025 local terms energy: -224.584465 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -650.261695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.261695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.261695 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -202.378 Base-Backbone interact. energy: -1.092 local terms energy: -216.657757 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -44.027 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -660.543855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.543855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.543855 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -208.048 Base-Backbone interact. energy: -1.024 local terms energy: -216.516067 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -591.310179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310179 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.841 local terms energy: -207.371141 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -500.014877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.014877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.014877 (E_RNA) where: Base-Base interactions energy: -303.599 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.410 local terms energy: -196.006212 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -520.908998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908998 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -147.351 Base-Backbone interact. energy: -1.532 local terms energy: -178.885695 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -354.902163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.902163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.902163 (E_RNA) where: Base-Base interactions energy: -176.623 where: short stacking energy: -89.491 Base-Backbone interact. energy: -1.171 local terms energy: -177.108108 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -14.335 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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -325.955352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.955352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.955352 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.012 local terms energy: -164.653516 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -199.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.803929 (E_RNA) where: Base-Base interactions energy: -50.401 where: short stacking energy: -46.151 Base-Backbone interact. energy: -1.155 local terms energy: -148.247742 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: 10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -771.423496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.423496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.423496 (E_RNA) where: Base-Base interactions energy: -531.117 where: short stacking energy: -222.230 Base-Backbone interact. energy: 0.242 local terms energy: -240.547976 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -777.011547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.011547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.011547 (E_RNA) where: Base-Base interactions energy: -528.684 where: short stacking energy: -229.274 Base-Backbone interact. energy: -0.640 local terms energy: -247.687040 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -676.322617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.322617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.322617 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -216.998 Base-Backbone interact. energy: -1.553 local terms energy: -232.239273 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -60.097 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: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -637.568198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.568198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.568198 (E_RNA) where: Base-Base interactions energy: -441.570 where: short stacking energy: -193.495 Base-Backbone interact. energy: 0.259 local terms energy: -196.256993 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -527.850936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.850936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850936 (E_RNA) where: Base-Base interactions energy: -330.120 where: short stacking energy: -153.496 Base-Backbone interact. energy: -1.794 local terms energy: -195.937021 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -35.312 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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -523.521475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.521475 (E_RNA) where: Base-Base interactions energy: -325.589 where: short stacking energy: -158.736 Base-Backbone interact. energy: -1.258 local terms energy: -196.674149 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -42.153 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -544.958305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.958305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958305 (E_RNA) where: Base-Base interactions energy: -357.950 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.774 local terms energy: -186.234410 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -330.761985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.761985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761985 (E_RNA) where: Base-Base interactions energy: -197.364 where: short stacking energy: -112.229 Base-Backbone interact. energy: -1.806 local terms energy: -131.591603 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -10.931 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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -229.826732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.826732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.826732 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.625 local terms energy: -143.116236 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -0.336 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -280.168312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.168312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.168312 (E_RNA) where: Base-Base interactions energy: -157.192 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.540 local terms energy: -122.436337 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -760.031952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.031952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.031952 (E_RNA) where: Base-Base interactions energy: -517.698 where: short stacking energy: -228.817 Base-Backbone interact. energy: -1.017 local terms energy: -241.317679 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -788.657374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.657374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.657374 (E_RNA) where: Base-Base interactions energy: -527.170 where: short stacking energy: -234.678 Base-Backbone interact. energy: 3.126 local terms energy: -264.612852 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -63.465 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -646.260401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.260401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.260401 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -200.544 Base-Backbone interact. energy: -1.571 local terms energy: -204.671850 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -678.431537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.431537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.431537 (E_RNA) where: Base-Base interactions energy: -459.167 where: short stacking energy: -204.959 Base-Backbone interact. energy: 0.566 local terms energy: -219.830173 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -47.227 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -550.169427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169427 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -168.019 Base-Backbone interact. energy: 0.990 local terms energy: -206.128885 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -568.824877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824877 (E_RNA) where: Base-Base interactions energy: -369.362 where: short stacking energy: -187.217 Base-Backbone interact. energy: -1.132 local terms energy: -198.330609 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -449.503626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.503626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.503626 (E_RNA) where: Base-Base interactions energy: -286.584 where: short stacking energy: -145.661 Base-Backbone interact. energy: -1.737 local terms energy: -161.183293 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -30.581 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: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -265.159559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.159559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.159559 (E_RNA) where: Base-Base interactions energy: -104.694 where: short stacking energy: -77.230 Base-Backbone interact. energy: 0.855 local terms energy: -161.320694 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -26.959 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -314.763483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.763483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.763483 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -98.822 Base-Backbone interact. energy: -0.298 local terms energy: -164.432252 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -286.328462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.328462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.328462 (E_RNA) where: Base-Base interactions energy: -140.820 where: short stacking energy: -90.126 Base-Backbone interact. energy: -1.916 local terms energy: -143.592274 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -794.928260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.928260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.928260 (E_RNA) where: Base-Base interactions energy: -548.301 where: short stacking energy: -239.490 Base-Backbone interact. energy: -0.924 local terms energy: -245.703406 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -764.406412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.406412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.406412 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -229.044 Base-Backbone interact. energy: -0.200 local terms energy: -242.432165 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -62.782 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -678.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.476121 (E_RNA) where: Base-Base interactions energy: -462.419 where: short stacking energy: -210.549 Base-Backbone interact. energy: -0.590 local terms energy: -215.467344 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -636.875746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.875746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875746 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.431 local terms energy: -222.630514 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -35.091 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -596.469186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.469186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469186 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -192.341 Base-Backbone interact. energy: -0.001 local terms energy: -210.054884 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -522.311160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.311160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311160 (E_RNA) where: Base-Base interactions energy: -328.620 where: short stacking energy: -163.534 Base-Backbone interact. energy: 0.070 local terms energy: -193.761019 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -412.289644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.289644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.289644 (E_RNA) where: Base-Base interactions energy: -238.490 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.814 local terms energy: -172.985553 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -458.070732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.070732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070732 (E_RNA) where: Base-Base interactions energy: -295.132 where: short stacking energy: -147.540 Base-Backbone interact. energy: -1.738 local terms energy: -161.201056 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -20.397 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: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -316.043221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.043221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.043221 (E_RNA) where: Base-Base interactions energy: -175.218 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.727 local terms energy: -140.097883 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -16.836 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -261.984381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984381 (E_RNA) where: Base-Base interactions energy: -123.119 where: short stacking energy: -71.371 Base-Backbone interact. energy: 3.525 local terms energy: -142.390153 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.382 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: 23 Temperature: 0.900000 Total energy: -781.554721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.554721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.554721 (E_RNA) where: Base-Base interactions energy: -539.565 where: short stacking energy: -235.661 Base-Backbone interact. energy: 1.982 local terms energy: -243.971053 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -759.548842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.548842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.548842 (E_RNA) where: Base-Base interactions energy: -515.939 where: short stacking energy: -216.805 Base-Backbone interact. energy: -0.489 local terms energy: -243.121228 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -721.265643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.265643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.265643 (E_RNA) where: Base-Base interactions energy: -491.581 where: short stacking energy: -195.459 Base-Backbone interact. energy: -0.162 local terms energy: -229.522962 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -52.699 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -671.397776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.397776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.397776 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -190.291 Base-Backbone interact. energy: 0.878 local terms energy: -227.831312 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -623.441976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.441976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.441976 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -183.041 Base-Backbone interact. energy: 1.703 local terms energy: -202.484867 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -534.348095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.348095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348095 (E_RNA) where: Base-Base interactions energy: -337.150 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.165 local terms energy: -197.032697 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -467.198993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.198993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.198993 (E_RNA) where: Base-Base interactions energy: -301.725 where: short stacking energy: -139.530 Base-Backbone interact. energy: -2.021 local terms energy: -163.452070 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -33.942 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -456.687517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.687517 (E_RNA) where: Base-Base interactions energy: -287.569 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.404 local terms energy: -168.714757 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -238.411209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.411209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.411209 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -62.549 Base-Backbone interact. energy: -1.149 local terms energy: -157.461842 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: 4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -209.965457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.965457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.965457 (E_RNA) where: Base-Base interactions energy: -74.821 where: short stacking energy: -65.205 Base-Backbone interact. energy: -1.818 local terms energy: -133.326423 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.593 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: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -792.473190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.473190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.473190 (E_RNA) where: Base-Base interactions energy: -530.960 where: short stacking energy: -231.876 Base-Backbone interact. energy: -1.722 local terms energy: -259.791511 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -68.287 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -750.056363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.056363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.056363 (E_RNA) where: Base-Base interactions energy: -513.240 where: short stacking energy: -222.988 Base-Backbone interact. energy: 1.353 local terms energy: -238.169039 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -62.407 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: 24 Temperature: 1.000000 Total energy: -737.414396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.414396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.414396 (E_RNA) where: Base-Base interactions energy: -510.245 where: short stacking energy: -220.875 Base-Backbone interact. energy: 1.188 local terms energy: -228.356708 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -666.598664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.598664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.598664 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -202.549 Base-Backbone interact. energy: 1.052 local terms energy: -227.950198 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -54.143 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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -672.033772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.033772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.033772 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -189.597 Base-Backbone interact. energy: -0.601 local terms energy: -215.124392 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -43.593 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -507.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.658729 (E_RNA) where: Base-Base interactions energy: -313.876 where: short stacking energy: -156.028 Base-Backbone interact. energy: -1.924 local terms energy: -191.859027 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -43.610 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -477.729724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.729724 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.652 local terms energy: -188.487852 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -445.306837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.306837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306837 (E_RNA) where: Base-Base interactions energy: -287.627 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.285 local terms energy: -157.394867 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -21.474 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -252.389152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.389152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.389152 (E_RNA) where: Base-Base interactions energy: -105.035 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.630 local terms energy: -146.724148 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -10.590 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -210.083934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.083934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.083934 (E_RNA) where: Base-Base interactions energy: -77.893 where: short stacking energy: -65.784 Base-Backbone interact. energy: -1.129 local terms energy: -131.061990 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: 7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -798.095063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.095063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.095063 (E_RNA) where: Base-Base interactions energy: -546.482 where: short stacking energy: -239.274 Base-Backbone interact. energy: -2.112 local terms energy: -249.501038 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -71.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -787.796767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.796767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.796767 (E_RNA) where: Base-Base interactions energy: -537.701 where: short stacking energy: -223.881 Base-Backbone interact. energy: -1.643 local terms energy: -248.453237 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -716.207180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.207180 (E_RNA) where: Base-Base interactions energy: -494.428 where: short stacking energy: -198.259 Base-Backbone interact. energy: -1.448 local terms energy: -220.331714 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -664.132241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.132241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.132241 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -190.143 Base-Backbone interact. energy: -0.908 local terms energy: -214.226442 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -638.752807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.752807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.752807 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -196.894 Base-Backbone interact. energy: -0.832 local terms energy: -204.983965 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -531.032964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.032964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.032964 (E_RNA) where: Base-Base interactions energy: -330.906 where: short stacking energy: -168.904 Base-Backbone interact. energy: 0.147 local terms energy: -200.273845 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -522.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909185 (E_RNA) where: Base-Base interactions energy: -331.192 where: short stacking energy: -162.702 Base-Backbone interact. energy: -1.299 local terms energy: -190.418101 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -41.034 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -432.921310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.921310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.921310 (E_RNA) where: Base-Base interactions energy: -268.807 where: short stacking energy: -130.356 Base-Backbone interact. energy: -0.782 local terms energy: -163.331571 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -24.348 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -254.571149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.571149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.571149 (E_RNA) where: Base-Base interactions energy: -89.507 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.897 local terms energy: -164.166382 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -10.597 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -249.753284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.753284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.753284 (E_RNA) where: Base-Base interactions energy: -106.645 where: short stacking energy: -81.925 Base-Backbone interact. energy: -1.100 local terms energy: -142.008742 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -786.366882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.366882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.366882 (E_RNA) where: Base-Base interactions energy: -541.110 where: short stacking energy: -243.025 Base-Backbone interact. energy: 0.051 local terms energy: -245.307359 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -760.478101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.478101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.478101 (E_RNA) where: Base-Base interactions energy: -529.081 where: short stacking energy: -221.868 Base-Backbone interact. energy: -1.688 local terms energy: -229.708999 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -685.972555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.972555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.972555 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -200.532 Base-Backbone interact. energy: -2.024 local terms energy: -217.583890 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -45.008 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -710.521748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.521748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.521748 (E_RNA) where: Base-Base interactions energy: -484.007 where: short stacking energy: -210.623 Base-Backbone interact. energy: -1.688 local terms energy: -224.826125 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -651.311637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.311637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.311637 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -183.096 Base-Backbone interact. energy: 7.932 local terms energy: -211.309461 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -38.966 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: 26 Temperature: 1.150000 Total energy: -532.543240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543240 (E_RNA) where: Base-Base interactions energy: -328.528 where: short stacking energy: -172.118 Base-Backbone interact. energy: -1.056 local terms energy: -202.959512 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -42.531 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -513.231039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.231039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.231039 (E_RNA) where: Base-Base interactions energy: -305.311 where: short stacking energy: -137.421 Base-Backbone interact. energy: -1.457 local terms energy: -206.463057 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -468.677088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.677088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677088 (E_RNA) where: Base-Base interactions energy: -286.920 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.340 local terms energy: -182.097347 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -225.883991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.883991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.883991 (E_RNA) where: Base-Base interactions energy: -86.822 where: short stacking energy: -70.240 Base-Backbone interact. energy: 3.243 local terms energy: -142.305352 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -249.747433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.747433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.747433 (E_RNA) where: Base-Base interactions energy: -101.590 where: short stacking energy: -87.052 Base-Backbone interact. energy: -1.395 local terms energy: -146.762357 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -14.209 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -795.429598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.429598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.429598 (E_RNA) where: Base-Base interactions energy: -529.629 where: short stacking energy: -231.328 Base-Backbone interact. energy: -0.940 local terms energy: -264.861085 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -787.410589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.410589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.410589 (E_RNA) where: Base-Base interactions energy: -552.473 where: short stacking energy: -232.717 Base-Backbone interact. energy: 1.589 local terms energy: -236.526179 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -732.700243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.700243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.700243 (E_RNA) where: Base-Base interactions energy: -515.132 where: short stacking energy: -206.540 Base-Backbone interact. energy: -1.292 local terms energy: -216.276086 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -698.423165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.423165 (E_RNA) where: Base-Base interactions energy: -495.776 where: short stacking energy: -199.330 Base-Backbone interact. energy: -0.920 local terms energy: -201.726548 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -634.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.299236 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -179.585 Base-Backbone interact. energy: 1.749 local terms energy: -200.245536 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -41.730 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -542.090163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.090163 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.205 local terms energy: -180.990301 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -37.298 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -507.988275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.988275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.988275 (E_RNA) where: Base-Base interactions energy: -320.046 where: short stacking energy: -159.010 Base-Backbone interact. energy: 0.135 local terms energy: -188.077403 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -470.481628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.481628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.481628 (E_RNA) where: Base-Base interactions energy: -297.724 where: short stacking energy: -137.990 Base-Backbone interact. energy: -1.112 local terms energy: -171.645363 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -32.125 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -222.489901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.489901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.489901 (E_RNA) where: Base-Base interactions energy: -71.825 where: short stacking energy: -59.245 Base-Backbone interact. energy: -1.536 local terms energy: -149.129007 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -215.836376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.836376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.836376 (E_RNA) where: Base-Base interactions energy: -61.105 where: short stacking energy: -58.739 Base-Backbone interact. energy: 0.995 local terms energy: -155.725787 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -0.916 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -792.777718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.777718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.777718 (E_RNA) where: Base-Base interactions energy: -564.661 where: short stacking energy: -237.430 Base-Backbone interact. energy: -0.989 local terms energy: -227.127907 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -770.581124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.581124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.581124 (E_RNA) where: Base-Base interactions energy: -525.537 where: short stacking energy: -238.996 Base-Backbone interact. energy: 2.007 local terms energy: -247.051215 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -75.084 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -708.220119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.220119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.220119 (E_RNA) where: Base-Base interactions energy: -491.551 where: short stacking energy: -197.693 Base-Backbone interact. energy: -1.129 local terms energy: -215.539784 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -703.739501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.739501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.739501 (E_RNA) where: Base-Base interactions energy: -496.955 where: short stacking energy: -209.399 Base-Backbone interact. energy: 1.865 local terms energy: -208.649569 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -644.487480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.487480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.487480 (E_RNA) where: Base-Base interactions energy: -452.222 where: short stacking energy: -194.969 Base-Backbone interact. energy: -0.851 local terms energy: -191.414029 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -49.361 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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -562.909597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909597 (E_RNA) where: Base-Base interactions energy: -354.747 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.141 local terms energy: -208.021609 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -41.924 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -505.508333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.508333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508333 (E_RNA) where: Base-Base interactions energy: -327.849 where: short stacking energy: -143.831 Base-Backbone interact. energy: 0.076 local terms energy: -177.735476 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -409.889925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.889925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.889925 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -87.931 Base-Backbone interact. energy: -1.190 local terms energy: -147.194011 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -238.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.023503 (E_RNA) where: Base-Base interactions energy: -85.700 where: short stacking energy: -72.393 Base-Backbone interact. energy: 0.111 local terms energy: -152.434399 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -216.237310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.237310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.237310 (E_RNA) where: Base-Base interactions energy: -77.392 where: short stacking energy: -64.622 Base-Backbone interact. energy: -2.095 local terms energy: -136.750669 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -809.717333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.717333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.717333 (E_RNA) where: Base-Base interactions energy: -562.952 where: short stacking energy: -243.406 Base-Backbone interact. energy: -1.297 local terms energy: -245.467561 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -772.350547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.350547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.350547 (E_RNA) where: Base-Base interactions energy: -529.364 where: short stacking energy: -229.287 Base-Backbone interact. energy: -0.938 local terms energy: -242.048793 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -706.790550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.790550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.790550 (E_RNA) where: Base-Base interactions energy: -499.587 where: short stacking energy: -190.009 Base-Backbone interact. energy: -0.690 local terms energy: -206.513084 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -40.797 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -748.985469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.985469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.985469 (E_RNA) where: Base-Base interactions energy: -525.372 where: short stacking energy: -219.226 Base-Backbone interact. energy: -0.993 local terms energy: -222.619879 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -58.824 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -666.064675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.064675 (E_RNA) where: Base-Base interactions energy: -468.947 where: short stacking energy: -200.214 Base-Backbone interact. energy: 1.619 local terms energy: -198.736834 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -48.056 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -582.518035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518035 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -189.060 Base-Backbone interact. energy: -2.267 local terms energy: -190.151622 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -45.606 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -484.069119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.069119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.069119 (E_RNA) where: Base-Base interactions energy: -304.599 where: short stacking energy: -141.244 Base-Backbone interact. energy: 1.318 local terms energy: -180.788463 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -34.610 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -424.501034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.501034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.501034 (E_RNA) where: Base-Base interactions energy: -267.761 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.783 local terms energy: -155.957228 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -11.609 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: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -213.799054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.799054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.799054 (E_RNA) where: Base-Base interactions energy: -85.348 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.615 local terms energy: -127.836160 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: 6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -269.383431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.383431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.383431 (E_RNA) where: Base-Base interactions energy: -122.954 where: short stacking energy: -84.239 Base-Backbone interact. energy: -1.309 local terms energy: -145.120421 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -1.889 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -792.366048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.366048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.366048 (E_RNA) where: Base-Base interactions energy: -545.409 where: short stacking energy: -228.748 Base-Backbone interact. energy: -0.106 local terms energy: -246.851243 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -793.649536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.649536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.649536 (E_RNA) where: Base-Base interactions energy: -541.872 where: short stacking energy: -242.858 Base-Backbone interact. energy: -0.544 local terms energy: -251.233543 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -731.266471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.266471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.266471 (E_RNA) where: Base-Base interactions energy: -500.658 where: short stacking energy: -209.022 Base-Backbone interact. energy: -1.711 local terms energy: -228.897302 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -705.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.506808 (E_RNA) where: Base-Base interactions energy: -494.558 where: short stacking energy: -201.052 Base-Backbone interact. energy: -2.687 local terms energy: -208.261828 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -634.818984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.818984 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -190.222 Base-Backbone interact. energy: 0.337 local terms energy: -197.561760 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -41.848 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -563.975229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975229 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -190.383 Base-Backbone interact. energy: -0.512 local terms energy: -196.409740 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -494.069837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069837 (E_RNA) where: Base-Base interactions energy: -328.696 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.478 local terms energy: -164.895804 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -460.854743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.854743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.854743 (E_RNA) where: Base-Base interactions energy: -286.271 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.370 local terms energy: -174.213300 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -34.884 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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -234.664345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.664345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.664345 (E_RNA) where: Base-Base interactions energy: -109.905 where: short stacking energy: -79.931 Base-Backbone interact. energy: 3.482 local terms energy: -128.241229 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: 6.316 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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -217.592533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.592533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.592533 (E_RNA) where: Base-Base interactions energy: -84.828 where: short stacking energy: -76.356 Base-Backbone interact. energy: 0.185 local terms energy: -132.949389 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -1.186 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: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -789.001279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.001279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.001279 (E_RNA) where: Base-Base interactions energy: -559.350 where: short stacking energy: -225.466 Base-Backbone interact. energy: -1.238 local terms energy: -228.413128 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -808.043504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.043504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.043504 (E_RNA) where: Base-Base interactions energy: -558.494 where: short stacking energy: -246.502 Base-Backbone interact. energy: -0.291 local terms energy: -249.258105 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -735.235247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.235247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.235247 (E_RNA) where: Base-Base interactions energy: -507.493 where: short stacking energy: -208.921 Base-Backbone interact. energy: 0.572 local terms energy: -228.314335 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -709.005642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.005642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.005642 (E_RNA) where: Base-Base interactions energy: -486.879 where: short stacking energy: -186.832 Base-Backbone interact. energy: -0.654 local terms energy: -221.472276 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -45.535 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -638.446106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.446106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.446106 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -200.707 Base-Backbone interact. energy: -1.102 local terms energy: -205.537898 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -608.581113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.581113 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -176.633 Base-Backbone interact. energy: -1.684 local terms energy: -199.845023 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -517.846091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.846091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.846091 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -141.285 Base-Backbone interact. energy: 0.086 local terms energy: -194.670237 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -27.921 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -507.221616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.221616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.221616 (E_RNA) where: Base-Base interactions energy: -314.395 where: short stacking energy: -141.781 Base-Backbone interact. energy: 0.809 local terms energy: -193.635350 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -41.015 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: 31 Temperature: 1.300000 Total energy: -241.924845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.924845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.924845 (E_RNA) where: Base-Base interactions energy: -89.961 where: short stacking energy: -57.631 Base-Backbone interact. energy: 0.845 local terms energy: -152.808728 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: 7.103 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -230.605328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.605328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.605328 (E_RNA) where: Base-Base interactions energy: -90.076 where: short stacking energy: -75.519 Base-Backbone interact. energy: 0.057 local terms energy: -140.586550 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -12.463 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -798.177690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.177690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.177690 (E_RNA) where: Base-Base interactions energy: -552.739 where: short stacking energy: -235.767 Base-Backbone interact. energy: -1.260 local terms energy: -244.178976 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -64.035 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -801.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.237042 (E_RNA) where: Base-Base interactions energy: -546.723 where: short stacking energy: -236.668 Base-Backbone interact. energy: 0.386 local terms energy: -254.900691 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -68.093 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -745.802036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.802036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.802036 (E_RNA) where: Base-Base interactions energy: -522.526 where: short stacking energy: -214.465 Base-Backbone interact. energy: -1.048 local terms energy: -222.228188 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -697.957038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.957038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.957038 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -206.638 Base-Backbone interact. energy: -1.309 local terms energy: -222.845351 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -655.562462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.562462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.562462 (E_RNA) where: Base-Base interactions energy: -459.202 where: short stacking energy: -184.350 Base-Backbone interact. energy: -2.868 local terms energy: -193.492639 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -44.964 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -592.427173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427173 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -182.063 Base-Backbone interact. energy: 0.937 local terms energy: -205.449665 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -502.290235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290235 (E_RNA) where: Base-Base interactions energy: -336.431 where: short stacking energy: -142.352 Base-Backbone interact. energy: -2.268 local terms energy: -163.591015 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -26.819 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -474.133621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.133621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.133621 (E_RNA) where: Base-Base interactions energy: -300.876 where: short stacking energy: -134.326 Base-Backbone interact. energy: -2.711 local terms energy: -170.546672 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -30.779 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -236.015527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.015527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015527 (E_RNA) where: Base-Base interactions energy: -98.643 where: short stacking energy: -67.943 Base-Backbone interact. energy: -2.064 local terms energy: -135.308662 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: 5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -220.675713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.675713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.675713 (E_RNA) where: Base-Base interactions energy: -98.132 where: short stacking energy: -71.540 Base-Backbone interact. energy: -1.587 local terms energy: -120.956973 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: 12.466 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -814.248902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.248902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.248902 (E_RNA) where: Base-Base interactions energy: -552.865 where: short stacking energy: -244.461 Base-Backbone interact. energy: -0.781 local terms energy: -260.603335 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -812.711232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.711232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.711232 (E_RNA) where: Base-Base interactions energy: -571.603 where: short stacking energy: -247.178 Base-Backbone interact. energy: -0.640 local terms energy: -240.468000 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -70.568 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -746.103409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.103409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.103409 (E_RNA) where: Base-Base interactions energy: -529.473 where: short stacking energy: -219.188 Base-Backbone interact. energy: 0.885 local terms energy: -217.515433 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -746.956051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.956051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.956051 (E_RNA) where: Base-Base interactions energy: -522.430 where: short stacking energy: -215.946 Base-Backbone interact. energy: -0.962 local terms energy: -223.564206 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -640.567762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.567762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.567762 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -182.343 Base-Backbone interact. energy: -1.459 local terms energy: -207.562427 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -616.577024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.577024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577024 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -182.791 Base-Backbone interact. energy: -0.260 local terms energy: -218.829936 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -551.072892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.072892 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -170.967 Base-Backbone interact. energy: -1.999 local terms energy: -179.286638 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -36.559 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -485.509657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509657 (E_RNA) where: Base-Base interactions energy: -306.500 where: short stacking energy: -131.696 Base-Backbone interact. energy: 0.040 local terms energy: -179.049716 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -275.969270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.969270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.969270 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -82.386 Base-Backbone interact. energy: 0.214 local terms energy: -156.696906 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -12.883 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -250.515209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.515209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.515209 (E_RNA) where: Base-Base interactions energy: -113.906 where: short stacking energy: -77.603 Base-Backbone interact. energy: -1.122 local terms energy: -135.487577 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -839.056677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.056677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.056677 (E_RNA) where: Base-Base interactions energy: -588.515 where: short stacking energy: -240.453 Base-Backbone interact. energy: -0.677 local terms energy: -249.864872 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -823.558228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.558228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.558228 (E_RNA) where: Base-Base interactions energy: -562.571 where: short stacking energy: -240.806 Base-Backbone interact. energy: -1.104 local terms energy: -259.883534 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -71.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -755.913694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.913694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.913694 (E_RNA) where: Base-Base interactions energy: -526.888 where: short stacking energy: -217.952 Base-Backbone interact. energy: -0.298 local terms energy: -228.727575 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -733.233112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.233112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.233112 (E_RNA) where: Base-Base interactions energy: -508.975 where: short stacking energy: -227.974 Base-Backbone interact. energy: -1.197 local terms energy: -223.060524 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -62.574 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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -651.006382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.006382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.006382 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -174.684 Base-Backbone interact. energy: 4.269 local terms energy: -226.634839 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -51.536 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -654.393897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.393897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.393897 (E_RNA) where: Base-Base interactions energy: -456.157 where: short stacking energy: -192.186 Base-Backbone interact. energy: -0.515 local terms energy: -197.721925 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -46.278 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -559.305032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.305032 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -175.624 Base-Backbone interact. energy: -0.237 local terms energy: -198.668158 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -40.689 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: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -479.355911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.355911 (E_RNA) where: Base-Base interactions energy: -296.486 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.773 local terms energy: -182.096978 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -33.125 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -289.210436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.210436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.210436 (E_RNA) where: Base-Base interactions energy: -149.345 where: short stacking energy: -89.667 Base-Backbone interact. energy: 2.849 local terms energy: -142.714664 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -17.332 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -191.668502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.668502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.668502 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -48.943 Base-Backbone interact. energy: 2.962 local terms energy: -140.438943 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: 7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -837.602326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.602326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.602326 (E_RNA) where: Base-Base interactions energy: -577.888 where: short stacking energy: -246.156 Base-Backbone interact. energy: -0.929 local terms energy: -258.785417 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -66.903 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -792.149023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.149023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.149023 (E_RNA) where: Base-Base interactions energy: -554.819 where: short stacking energy: -243.903 Base-Backbone interact. energy: -0.973 local terms energy: -236.356992 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -770.315212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.315212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.315212 (E_RNA) where: Base-Base interactions energy: -531.223 where: short stacking energy: -225.619 Base-Backbone interact. energy: 0.003 local terms energy: -239.095419 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -56.796 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -723.733763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.733763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.733763 (E_RNA) where: Base-Base interactions energy: -482.005 where: short stacking energy: -209.184 Base-Backbone interact. energy: -1.080 local terms energy: -240.648822 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -62.867 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -651.953754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.953754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953754 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -175.300 Base-Backbone interact. energy: -1.402 local terms energy: -213.672962 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -45.606 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -632.927963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.927963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.927963 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -187.128 Base-Backbone interact. energy: 0.286 local terms energy: -198.794499 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -563.039770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.039770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039770 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -162.046 Base-Backbone interact. energy: -2.326 local terms energy: -195.024784 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -521.360746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.360746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360746 (E_RNA) where: Base-Base interactions energy: -337.520 where: short stacking energy: -147.305 Base-Backbone interact. energy: -1.714 local terms energy: -182.126708 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -295.900437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.900437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.900437 (E_RNA) where: Base-Base interactions energy: -159.640 where: short stacking energy: -82.044 Base-Backbone interact. energy: -2.253 local terms energy: -134.007290 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -210.823815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.823815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.823815 (E_RNA) where: Base-Base interactions energy: -83.358 where: short stacking energy: -70.834 Base-Backbone interact. energy: 2.718 local terms energy: -130.183494 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: 4.513 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -838.394639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.394639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.394639 (E_RNA) where: Base-Base interactions energy: -575.441 where: short stacking energy: -250.335 Base-Backbone interact. energy: -1.420 local terms energy: -261.533363 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -799.055939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.055939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.055939 (E_RNA) where: Base-Base interactions energy: -546.914 where: short stacking energy: -246.468 Base-Backbone interact. energy: -0.093 local terms energy: -252.049047 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -70.615 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -792.292779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.292779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.292779 (E_RNA) where: Base-Base interactions energy: -562.700 where: short stacking energy: -223.540 Base-Backbone interact. energy: -0.148 local terms energy: -229.445480 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -60.246 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -719.636610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.636610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.636610 (E_RNA) where: Base-Base interactions energy: -480.404 where: short stacking energy: -221.098 Base-Backbone interact. energy: -0.886 local terms energy: -238.346690 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -60.328 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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -655.949403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.949403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.949403 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -189.521 Base-Backbone interact. energy: -1.479 local terms energy: -207.551564 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.128 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -620.833612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.833612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.833612 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -182.383 Base-Backbone interact. energy: -0.903 local terms energy: -199.921506 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -601.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161414 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -186.146 Base-Backbone interact. energy: 0.034 local terms energy: -180.943578 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -497.968809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.968809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.968809 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.367 local terms energy: -186.378047 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -30.079 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -232.002721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.002721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.002721 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.846 local terms energy: -145.340719 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: 2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -220.356025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.356025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.356025 (E_RNA) where: Base-Base interactions energy: -82.814 where: short stacking energy: -57.757 Base-Backbone interact. energy: -1.427 local terms energy: -136.115331 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -812.736152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.736152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.736152 (E_RNA) where: Base-Base interactions energy: -561.998 where: short stacking energy: -247.194 Base-Backbone interact. energy: 1.320 local terms energy: -252.057529 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -834.413403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.413403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.413403 (E_RNA) where: Base-Base interactions energy: -584.602 where: short stacking energy: -249.858 Base-Backbone interact. energy: 0.344 local terms energy: -250.155169 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -71.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -750.437712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.437712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.437712 (E_RNA) where: Base-Base interactions energy: -523.024 where: short stacking energy: -213.865 Base-Backbone interact. energy: -1.785 local terms energy: -225.628408 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -60.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -725.021957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.021957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.021957 (E_RNA) where: Base-Base interactions energy: -515.186 where: short stacking energy: -231.326 Base-Backbone interact. energy: -0.879 local terms energy: -208.957470 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -674.479745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.479745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.479745 (E_RNA) where: Base-Base interactions energy: -454.581 where: short stacking energy: -205.099 Base-Backbone interact. energy: -0.460 local terms energy: -219.438534 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -638.739800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739800 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.997 local terms energy: -213.215498 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -602.024529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.024529 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -176.841 Base-Backbone interact. energy: -1.520 local terms energy: -202.032714 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -483.417612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.417612 (E_RNA) where: Base-Base interactions energy: -304.389 where: short stacking energy: -125.580 Base-Backbone interact. energy: -1.956 local terms energy: -177.072408 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -268.180814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180814 (E_RNA) where: Base-Base interactions energy: -124.015 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.095 local terms energy: -144.070691 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: 4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -278.857663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.857663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.857663 (E_RNA) where: Base-Base interactions energy: -135.452 where: short stacking energy: -84.589 Base-Backbone interact. energy: -0.767 local terms energy: -142.639262 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -6.423 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -822.727437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.727437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.727437 (E_RNA) where: Base-Base interactions energy: -580.542 where: short stacking energy: -247.280 Base-Backbone interact. energy: -1.035 local terms energy: -241.149755 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -68.590 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -799.102031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.102031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.102031 (E_RNA) where: Base-Base interactions energy: -536.845 where: short stacking energy: -244.926 Base-Backbone interact. energy: -0.259 local terms energy: -261.997686 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -749.701037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.701037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.701037 (E_RNA) where: Base-Base interactions energy: -514.948 where: short stacking energy: -207.556 Base-Backbone interact. energy: -2.437 local terms energy: -232.315949 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -51.518 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -739.700649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.700649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.700649 (E_RNA) where: Base-Base interactions energy: -497.978 where: short stacking energy: -225.507 Base-Backbone interact. energy: -0.764 local terms energy: -240.958102 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -67.154 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -685.195895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.195895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.195895 (E_RNA) where: Base-Base interactions energy: -477.317 where: short stacking energy: -200.452 Base-Backbone interact. energy: 1.355 local terms energy: -209.233932 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -627.829698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.829698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.829698 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.400 local terms energy: -198.654126 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -610.145949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.145949 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -172.512 Base-Backbone interact. energy: 1.252 local terms energy: -199.911213 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -42.016 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: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -486.778675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.778675 (E_RNA) where: Base-Base interactions energy: -301.459 where: short stacking energy: -147.920 Base-Backbone interact. energy: 3.529 local terms energy: -188.848253 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -32.313 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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -288.223291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.223291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.223291 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -95.000 Base-Backbone interact. energy: -1.860 local terms energy: -140.414454 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -9.912 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -228.337892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.337892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.337892 (E_RNA) where: Base-Base interactions energy: -97.558 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.603 local terms energy: -130.177296 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -0.638 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -820.538289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.538289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.538289 (E_RNA) where: Base-Base interactions energy: -564.356 where: short stacking energy: -240.986 Base-Backbone interact. energy: -1.163 local terms energy: -255.018745 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -808.672574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.672574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.672574 (E_RNA) where: Base-Base interactions energy: -558.821 where: short stacking energy: -258.475 Base-Backbone interact. energy: -0.846 local terms energy: -249.005755 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -73.237 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -757.196893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.196893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.196893 (E_RNA) where: Base-Base interactions energy: -532.642 where: short stacking energy: -212.936 Base-Backbone interact. energy: -0.104 local terms energy: -224.450966 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -53.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -721.063361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.063361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.063361 (E_RNA) where: Base-Base interactions energy: -498.252 where: short stacking energy: -211.719 Base-Backbone interact. energy: 3.887 local terms energy: -226.698401 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -663.306311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.306311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.306311 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -207.800 Base-Backbone interact. energy: -0.497 local terms energy: -231.337757 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -60.397 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -659.198535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.198535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.198535 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -186.012 Base-Backbone interact. energy: 0.812 local terms energy: -220.639001 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -590.074918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.074918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074918 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.997 local terms energy: -182.133360 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -494.450775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.450775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.450775 (E_RNA) where: Base-Base interactions energy: -309.404 where: short stacking energy: -137.067 Base-Backbone interact. energy: -0.290 local terms energy: -184.757166 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -24.717 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: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -292.603215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.603215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.603215 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.729 local terms energy: -145.775765 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -18.073 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -205.844172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.844172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.844172 (E_RNA) where: Base-Base interactions energy: -83.439 where: short stacking energy: -57.108 Base-Backbone interact. energy: 3.217 local terms energy: -125.622101 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -815.928986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.928986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.928986 (E_RNA) where: Base-Base interactions energy: -558.596 where: short stacking energy: -235.432 Base-Backbone interact. energy: -0.559 local terms energy: -256.773767 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -816.669036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.669036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.669036 (E_RNA) where: Base-Base interactions energy: -558.669 where: short stacking energy: -247.688 Base-Backbone interact. energy: -0.323 local terms energy: -257.677215 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -754.207833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.207833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.207833 (E_RNA) where: Base-Base interactions energy: -531.244 where: short stacking energy: -208.663 Base-Backbone interact. energy: 2.056 local terms energy: -225.020236 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -55.953 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -726.802826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.802826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.802826 (E_RNA) where: Base-Base interactions energy: -493.419 where: short stacking energy: -209.467 Base-Backbone interact. energy: -1.753 local terms energy: -231.631108 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -662.029820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.029820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.029820 (E_RNA) where: Base-Base interactions energy: -455.401 where: short stacking energy: -199.162 Base-Backbone interact. energy: 5.489 local terms energy: -212.118156 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -50.202 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -634.050995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.050995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.050995 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -202.886 Base-Backbone interact. energy: -1.207 local terms energy: -196.329999 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -586.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218563 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -174.787 Base-Backbone interact. energy: 0.027 local terms energy: -210.893472 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -428.542188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.542188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.542188 (E_RNA) where: Base-Base interactions energy: -267.551 where: short stacking energy: -107.790 Base-Backbone interact. energy: -1.276 local terms energy: -159.715285 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -313.395669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.395669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.395669 (E_RNA) where: Base-Base interactions energy: -174.303 where: short stacking energy: -92.780 Base-Backbone interact. energy: 1.729 local terms energy: -140.821160 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -218.471578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.471578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.471578 (E_RNA) where: Base-Base interactions energy: -86.137 where: short stacking energy: -72.660 Base-Backbone interact. energy: 2.899 local terms energy: -135.233979 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: 4.719 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: 41 Temperature: 0.900000 Total energy: -826.379325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.379325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.379325 (E_RNA) where: Base-Base interactions energy: -557.725 where: short stacking energy: -231.017 Base-Backbone interact. energy: 0.089 local terms energy: -268.743503 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -833.173682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.173682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.173682 (E_RNA) where: Base-Base interactions energy: -571.081 where: short stacking energy: -242.620 Base-Backbone interact. energy: -0.515 local terms energy: -261.578015 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -75.932 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -794.159303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.159303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.159303 (E_RNA) where: Base-Base interactions energy: -572.597 where: short stacking energy: -232.031 Base-Backbone interact. energy: -0.702 local terms energy: -220.860338 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -55.600 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -758.026964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.026964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.026964 (E_RNA) where: Base-Base interactions energy: -531.986 where: short stacking energy: -223.552 Base-Backbone interact. energy: -0.659 local terms energy: -225.382424 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -689.176350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.176350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.176350 (E_RNA) where: Base-Base interactions energy: -482.948 where: short stacking energy: -208.302 Base-Backbone interact. energy: -1.658 local terms energy: -204.570646 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -643.899417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.899417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.899417 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -179.757 Base-Backbone interact. energy: -1.578 local terms energy: -214.156680 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -557.800526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.800526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800526 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.739 local terms energy: -178.987615 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -455.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233886 (E_RNA) where: Base-Base interactions energy: -269.164 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.771 local terms energy: -185.298429 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -26.126 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -329.589346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.589346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.589346 (E_RNA) where: Base-Base interactions energy: -185.839 where: short stacking energy: -81.010 Base-Backbone interact. energy: 1.487 local terms energy: -145.237494 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -2.992 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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -209.258673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.258673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258673 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -56.436 Base-Backbone interact. energy: 0.199 local terms energy: -120.548407 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: 8.775 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -846.249193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.249193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.249193 (E_RNA) where: Base-Base interactions energy: -581.035 where: short stacking energy: -251.050 Base-Backbone interact. energy: -0.970 local terms energy: -264.244582 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -787.665825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.665825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.665825 (E_RNA) where: Base-Base interactions energy: -547.807 where: short stacking energy: -231.047 Base-Backbone interact. energy: -0.175 local terms energy: -239.684043 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -62.010 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -758.885061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.885061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.885061 (E_RNA) where: Base-Base interactions energy: -527.974 where: short stacking energy: -228.060 Base-Backbone interact. energy: -0.392 local terms energy: -230.518721 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -740.313468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.313468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.313468 (E_RNA) where: Base-Base interactions energy: -523.854 where: short stacking energy: -212.289 Base-Backbone interact. energy: -1.912 local terms energy: -214.547289 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -676.129719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.129719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.129719 (E_RNA) where: Base-Base interactions energy: -454.808 where: short stacking energy: -196.970 Base-Backbone interact. energy: -2.555 local terms energy: -218.767000 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -49.780 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -633.747000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.747000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.747000 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -190.193 Base-Backbone interact. energy: 1.353 local terms energy: -220.275425 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -566.090898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090898 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.786 local terms energy: -207.683534 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -498.036485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.036485 (E_RNA) where: Base-Base interactions energy: -325.321 where: short stacking energy: -145.338 Base-Backbone interact. energy: -1.200 local terms energy: -171.515356 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -34.089 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: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -349.700468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.700468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.700468 (E_RNA) where: Base-Base interactions energy: -190.877 where: short stacking energy: -105.833 Base-Backbone interact. energy: -0.673 local terms energy: -158.150916 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -238.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.441506 (E_RNA) where: Base-Base interactions energy: -126.916 where: short stacking energy: -70.260 Base-Backbone interact. energy: -1.202 local terms energy: -110.324011 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -844.594438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.594438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.594438 (E_RNA) where: Base-Base interactions energy: -579.842 where: short stacking energy: -243.719 Base-Backbone interact. energy: -0.179 local terms energy: -264.573625 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -74.639 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -771.630198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.630198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.630198 (E_RNA) where: Base-Base interactions energy: -525.835 where: short stacking energy: -228.200 Base-Backbone interact. energy: -0.336 local terms energy: -245.458755 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -61.639 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -797.071346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.071346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.071346 (E_RNA) where: Base-Base interactions energy: -543.227 where: short stacking energy: -242.087 Base-Backbone interact. energy: -0.751 local terms energy: -253.093593 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -735.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.440575 (E_RNA) where: Base-Base interactions energy: -503.729 where: short stacking energy: -217.549 Base-Backbone interact. energy: 1.425 local terms energy: -233.136907 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -653.489456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.489456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.489456 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -210.853 Base-Backbone interact. energy: -1.302 local terms energy: -196.106612 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -50.056 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -661.075395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.075395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.075395 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -187.737 Base-Backbone interact. energy: -1.346 local terms energy: -219.630165 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -570.753373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.753373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.753373 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -159.310 Base-Backbone interact. energy: -1.447 local terms energy: -195.018410 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -456.149971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.149971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149971 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -121.560 Base-Backbone interact. energy: 4.001 local terms energy: -166.635389 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -19.938 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -376.594191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.594191 (E_RNA) where: Base-Base interactions energy: -209.498 where: short stacking energy: -125.612 Base-Backbone interact. energy: -0.577 local terms energy: -166.519790 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -240.163100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.163100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.163100 (E_RNA) where: Base-Base interactions energy: -125.025 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.428 local terms energy: -114.710265 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -850.322982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.322982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.322982 (E_RNA) where: Base-Base interactions energy: -591.993 where: short stacking energy: -257.846 Base-Backbone interact. energy: -0.811 local terms energy: -257.518999 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -75.908 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -760.352537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.352537 (E_RNA) where: Base-Base interactions energy: -532.280 where: short stacking energy: -232.333 Base-Backbone interact. energy: -1.237 local terms energy: -226.835203 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -809.241364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.241364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.241364 (E_RNA) where: Base-Base interactions energy: -559.897 where: short stacking energy: -228.978 Base-Backbone interact. energy: -1.709 local terms energy: -247.635143 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -712.556543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.556543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.556543 (E_RNA) where: Base-Base interactions energy: -492.313 where: short stacking energy: -189.338 Base-Backbone interact. energy: -1.024 local terms energy: -219.219793 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -693.589790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.589790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.589790 (E_RNA) where: Base-Base interactions energy: -466.588 where: short stacking energy: -203.778 Base-Backbone interact. energy: -1.780 local terms energy: -225.221324 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -61.324 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -653.132885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.132885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.132885 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -208.959 Base-Backbone interact. energy: 1.249 local terms energy: -206.571846 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -576.449919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.449919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449919 (E_RNA) where: Base-Base interactions energy: -374.862 where: short stacking energy: -165.628 Base-Backbone interact. energy: -1.477 local terms energy: -200.110684 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -49.853 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -411.506932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.506932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.506932 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -127.506 Base-Backbone interact. energy: 1.101 local terms energy: -158.944179 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -11.505 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -339.810179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810179 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -113.906 Base-Backbone interact. energy: -0.790 local terms energy: -149.990769 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -15.378 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -207.832929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.832929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.832929 (E_RNA) where: Base-Base interactions energy: -69.954 where: short stacking energy: -62.802 Base-Backbone interact. energy: -0.233 local terms energy: -137.646018 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -845.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.633948 (E_RNA) where: Base-Base interactions energy: -584.108 where: short stacking energy: -250.363 Base-Backbone interact. energy: -0.650 local terms energy: -260.876114 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -797.143584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.143584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.143584 (E_RNA) where: Base-Base interactions energy: -545.369 where: short stacking energy: -232.132 Base-Backbone interact. energy: -1.738 local terms energy: -250.036907 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -69.526 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -784.370671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.370671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.370671 (E_RNA) where: Base-Base interactions energy: -552.019 where: short stacking energy: -226.921 Base-Backbone interact. energy: 2.021 local terms energy: -234.372908 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -705.464948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.464948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.464948 (E_RNA) where: Base-Base interactions energy: -474.388 where: short stacking energy: -215.814 Base-Backbone interact. energy: -1.151 local terms energy: -229.926611 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -700.228268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.228268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.228268 (E_RNA) where: Base-Base interactions energy: -501.091 where: short stacking energy: -195.460 Base-Backbone interact. energy: 5.728 local terms energy: -204.865485 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -657.193981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.193981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.193981 (E_RNA) where: Base-Base interactions energy: -445.697 where: short stacking energy: -209.419 Base-Backbone interact. energy: -0.008 local terms energy: -211.488739 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -46.891 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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -623.491446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.491446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.491446 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -186.662 Base-Backbone interact. energy: 0.332 local terms energy: -197.822894 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -411.238075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.238075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.238075 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.566 local terms energy: -158.388572 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -336.001569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.001569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.001569 (E_RNA) where: Base-Base interactions energy: -179.810 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.435 local terms energy: -155.756583 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -208.799638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.799638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.799638 (E_RNA) where: Base-Base interactions energy: -96.400 where: short stacking energy: -63.738 Base-Backbone interact. energy: -1.116 local terms energy: -111.283247 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: 10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -836.242758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.242758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.242758 (E_RNA) where: Base-Base interactions energy: -576.761 where: short stacking energy: -248.526 Base-Backbone interact. energy: -0.971 local terms energy: -258.510933 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -822.462844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.462844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.462844 (E_RNA) where: Base-Base interactions energy: -568.408 where: short stacking energy: -240.441 Base-Backbone interact. energy: -2.026 local terms energy: -252.028978 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -782.670403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.670403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.670403 (E_RNA) where: Base-Base interactions energy: -530.458 where: short stacking energy: -238.631 Base-Backbone interact. energy: -1.227 local terms energy: -250.986081 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -64.142 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -763.469257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.469257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.469257 (E_RNA) where: Base-Base interactions energy: -524.320 where: short stacking energy: -234.472 Base-Backbone interact. energy: -1.271 local terms energy: -237.879190 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -72.207 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -628.290832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.290832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.290832 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.984 local terms energy: -200.401537 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -668.105049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.105049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.105049 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -194.338 Base-Backbone interact. energy: 0.530 local terms energy: -220.623670 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -601.687930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687930 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.741 local terms energy: -202.394357 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -435.369038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.369038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.369038 (E_RNA) where: Base-Base interactions energy: -261.525 where: short stacking energy: -142.624 Base-Backbone interact. energy: -1.704 local terms energy: -172.140767 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -349.017492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.017492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.017492 (E_RNA) where: Base-Base interactions energy: -184.935 where: short stacking energy: -108.498 Base-Backbone interact. energy: -1.104 local terms energy: -162.978295 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -19.382 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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -241.522930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.522930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.522930 (E_RNA) where: Base-Base interactions energy: -84.003 where: short stacking energy: -64.313 Base-Backbone interact. energy: 1.480 local terms energy: -159.000337 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -851.746105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.746105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.746105 (E_RNA) where: Base-Base interactions energy: -588.420 where: short stacking energy: -262.044 Base-Backbone interact. energy: -0.607 local terms energy: -262.718457 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -791.222526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.222526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.222526 (E_RNA) where: Base-Base interactions energy: -527.652 where: short stacking energy: -245.708 Base-Backbone interact. energy: -0.824 local terms energy: -262.746691 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -766.787362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.787362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.787362 (E_RNA) where: Base-Base interactions energy: -536.395 where: short stacking energy: -220.204 Base-Backbone interact. energy: -0.936 local terms energy: -229.455657 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -728.212408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.212408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.212408 (E_RNA) where: Base-Base interactions energy: -498.803 where: short stacking energy: -226.262 Base-Backbone interact. energy: -1.366 local terms energy: -228.043210 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -654.705696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.705696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.705696 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -182.370 Base-Backbone interact. energy: 0.601 local terms energy: -233.246028 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -47.638 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -674.843853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.843853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.843853 (E_RNA) where: Base-Base interactions energy: -446.799 where: short stacking energy: -199.705 Base-Backbone interact. energy: -1.963 local terms energy: -226.082616 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -595.391788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391788 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -175.468 Base-Backbone interact. energy: -1.610 local terms energy: -206.875658 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -475.677121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.677121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677121 (E_RNA) where: Base-Base interactions energy: -290.633 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.305 local terms energy: -184.739131 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -28.751 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: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -341.726359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.726359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.726359 (E_RNA) where: Base-Base interactions energy: -186.841 where: short stacking energy: -107.065 Base-Backbone interact. energy: 0.657 local terms energy: -155.543244 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -222.401606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.401606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.401606 (E_RNA) where: Base-Base interactions energy: -89.248 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.343 local terms energy: -132.810313 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -845.689199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.689199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.689199 (E_RNA) where: Base-Base interactions energy: -583.665 where: short stacking energy: -254.021 Base-Backbone interact. energy: -0.759 local terms energy: -261.265904 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -80.177 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -805.369503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.369503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.369503 (E_RNA) where: Base-Base interactions energy: -552.530 where: short stacking energy: -238.770 Base-Backbone interact. energy: -1.162 local terms energy: -251.678090 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -71.946 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -748.141595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.141595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.141595 (E_RNA) where: Base-Base interactions energy: -504.587 where: short stacking energy: -225.518 Base-Backbone interact. energy: 0.105 local terms energy: -243.659546 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -735.839411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.839411 (E_RNA) where: Base-Base interactions energy: -504.598 where: short stacking energy: -216.006 Base-Backbone interact. energy: -0.057 local terms energy: -231.183875 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -674.963121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.963121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.963121 (E_RNA) where: Base-Base interactions energy: -452.299 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.043 local terms energy: -222.621132 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -47.390 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -636.592907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.592907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.592907 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -190.557 Base-Backbone interact. energy: -0.863 local terms energy: -208.518711 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -580.164913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164913 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -159.684 Base-Backbone interact. energy: 1.916 local terms energy: -206.995477 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -41.207 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: 48 Temperature: 1.250000 Total energy: -479.786182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.786182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786182 (E_RNA) where: Base-Base interactions energy: -305.419 where: short stacking energy: -136.731 Base-Backbone interact. energy: -1.499 local terms energy: -172.868598 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -31.195 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -333.042176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.042176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.042176 (E_RNA) where: Base-Base interactions energy: -196.322 where: short stacking energy: -102.611 Base-Backbone interact. energy: -1.575 local terms energy: -135.145434 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -11.089 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -225.355740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.355740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.355740 (E_RNA) where: Base-Base interactions energy: -87.541 where: short stacking energy: -65.276 Base-Backbone interact. energy: 4.084 local terms energy: -141.898822 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -850.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.142083 (E_RNA) where: Base-Base interactions energy: -580.245 where: short stacking energy: -244.657 Base-Backbone interact. energy: -1.386 local terms energy: -268.511462 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -791.545613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.545613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.545613 (E_RNA) where: Base-Base interactions energy: -549.994 where: short stacking energy: -217.450 Base-Backbone interact. energy: -0.776 local terms energy: -240.775505 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -63.410 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -756.206763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.206763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.206763 (E_RNA) where: Base-Base interactions energy: -517.514 where: short stacking energy: -242.720 Base-Backbone interact. energy: 0.129 local terms energy: -238.822071 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -66.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -744.536952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.536952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.536952 (E_RNA) where: Base-Base interactions energy: -510.636 where: short stacking energy: -212.070 Base-Backbone interact. energy: 0.162 local terms energy: -234.063017 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -650.420076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.420076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.420076 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -175.164 Base-Backbone interact. energy: -1.222 local terms energy: -229.070544 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -55.760 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: 49 Temperature: 1.150000 Total energy: -633.212386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.212386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.212386 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -172.628 Base-Backbone interact. energy: -1.122 local terms energy: -187.782217 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -604.276606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276606 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.725 local terms energy: -195.448550 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -490.245916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.245916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.245916 (E_RNA) where: Base-Base interactions energy: -312.389 where: short stacking energy: -154.378 Base-Backbone interact. energy: 1.369 local terms energy: -179.225283 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -346.898259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.898259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898259 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -96.938 Base-Backbone interact. energy: 2.148 local terms energy: -140.803569 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -226.341577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341577 (E_RNA) where: Base-Base interactions energy: -81.270 where: short stacking energy: -62.774 Base-Backbone interact. energy: 1.035 local terms energy: -146.107076 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -846.383140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.383140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.383140 (E_RNA) where: Base-Base interactions energy: -568.974 where: short stacking energy: -265.013 Base-Backbone interact. energy: -1.411 local terms energy: -275.997659 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -815.131689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.131689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.131689 (E_RNA) where: Base-Base interactions energy: -559.587 where: short stacking energy: -233.355 Base-Backbone interact. energy: -1.129 local terms energy: -254.415245 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -742.042521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.042521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.042521 (E_RNA) where: Base-Base interactions energy: -521.072 where: short stacking energy: -232.658 Base-Backbone interact. energy: -0.214 local terms energy: -220.756176 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -726.907874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.907874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.907874 (E_RNA) where: Base-Base interactions energy: -490.791 where: short stacking energy: -218.873 Base-Backbone interact. energy: -0.712 local terms energy: -235.405683 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -644.831631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.831631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.831631 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -193.111 Base-Backbone interact. energy: 0.482 local terms energy: -213.264252 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -683.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.488396 (E_RNA) where: Base-Base interactions energy: -473.882 where: short stacking energy: -196.554 Base-Backbone interact. energy: -0.366 local terms energy: -209.239825 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -53.385 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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -622.035697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.035697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.035697 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -191.992 Base-Backbone interact. energy: -0.775 local terms energy: -209.603383 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -45.907 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -479.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739972 (E_RNA) where: Base-Base interactions energy: -307.709 where: short stacking energy: -135.624 Base-Backbone interact. energy: -1.214 local terms energy: -170.817421 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -380.990146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.990146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.990146 (E_RNA) where: Base-Base interactions energy: -212.614 where: short stacking energy: -112.979 Base-Backbone interact. energy: -1.288 local terms energy: -167.088157 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -18.877 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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -207.625609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.625609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625609 (E_RNA) where: Base-Base interactions energy: -77.972 where: short stacking energy: -73.458 Base-Backbone interact. energy: -1.430 local terms energy: -128.223519 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -840.156114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.156114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.156114 (E_RNA) where: Base-Base interactions energy: -571.470 where: short stacking energy: -257.757 Base-Backbone interact. energy: 0.653 local terms energy: -269.338983 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -769.562827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.562827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.562827 (E_RNA) where: Base-Base interactions energy: -532.117 where: short stacking energy: -221.478 Base-Backbone interact. energy: 0.273 local terms energy: -237.718948 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -796.017642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.017642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.017642 (E_RNA) where: Base-Base interactions energy: -552.110 where: short stacking energy: -242.143 Base-Backbone interact. energy: -0.438 local terms energy: -243.469875 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -72.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -737.300757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.300757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.300757 (E_RNA) where: Base-Base interactions energy: -506.976 where: short stacking energy: -212.827 Base-Backbone interact. energy: -0.429 local terms energy: -229.895769 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -666.400700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.400700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.400700 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -208.782 Base-Backbone interact. energy: -1.065 local terms energy: -225.748161 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -687.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.123786 (E_RNA) where: Base-Base interactions energy: -454.457 where: short stacking energy: -209.134 Base-Backbone interact. energy: -1.101 local terms energy: -231.565857 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -569.260902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.260902 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -180.763 Base-Backbone interact. energy: -1.064 local terms energy: -178.645311 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -438.123575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.123575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.123575 (E_RNA) where: Base-Base interactions energy: -256.802 where: short stacking energy: -119.590 Base-Backbone interact. energy: 2.132 local terms energy: -183.453903 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -29.088 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -358.595309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.595309 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.885 local terms energy: -177.530410 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -23.802 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -213.150645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.150645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.150645 (E_RNA) where: Base-Base interactions energy: -79.668 where: short stacking energy: -59.539 Base-Backbone interact. energy: 1.104 local terms energy: -134.586548 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -823.700865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.700865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.700865 (E_RNA) where: Base-Base interactions energy: -560.753 where: short stacking energy: -274.973 Base-Backbone interact. energy: -0.814 local terms energy: -262.134056 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -772.977173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.977173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.977173 (E_RNA) where: Base-Base interactions energy: -558.241 where: short stacking energy: -234.348 Base-Backbone interact. energy: -0.529 local terms energy: -214.207492 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -776.318758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.318758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.318758 (E_RNA) where: Base-Base interactions energy: -535.660 where: short stacking energy: -233.275 Base-Backbone interact. energy: -2.110 local terms energy: -238.548701 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -69.580 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -772.526348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.526348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.526348 (E_RNA) where: Base-Base interactions energy: -548.870 where: short stacking energy: -228.608 Base-Backbone interact. energy: 1.241 local terms energy: -224.898172 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -67.994 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -710.650359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.650359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.650359 (E_RNA) where: Base-Base interactions energy: -471.980 where: short stacking energy: -210.495 Base-Backbone interact. energy: -0.798 local terms energy: -237.872427 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -66.727 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -645.845968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.845968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845968 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -193.624 Base-Backbone interact. energy: -0.490 local terms energy: -204.383099 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -553.996744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.996744 (E_RNA) where: Base-Base interactions energy: -351.027 where: short stacking energy: -187.659 Base-Backbone interact. energy: -0.315 local terms energy: -202.654392 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -440.342100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.342100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342100 (E_RNA) where: Base-Base interactions energy: -263.411 where: short stacking energy: -126.102 Base-Backbone interact. energy: -1.082 local terms energy: -175.848680 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -372.737315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.737315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.737315 (E_RNA) where: Base-Base interactions energy: -215.236 where: short stacking energy: -135.416 Base-Backbone interact. energy: -1.816 local terms energy: -155.685260 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -217.102820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102820 (E_RNA) where: Base-Base interactions energy: -82.922 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.503 local terms energy: -133.678164 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -843.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.661485 (E_RNA) where: Base-Base interactions energy: -577.194 where: short stacking energy: -248.775 Base-Backbone interact. energy: -1.416 local terms energy: -265.051589 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -70.125 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -779.179020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.179020 (E_RNA) where: Base-Base interactions energy: -545.111 where: short stacking energy: -223.507 Base-Backbone interact. energy: 0.786 local terms energy: -234.854152 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -57.080 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -757.286861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.286861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.286861 (E_RNA) where: Base-Base interactions energy: -530.988 where: short stacking energy: -226.919 Base-Backbone interact. energy: -1.572 local terms energy: -224.726355 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -66.505 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: 53 Temperature: 1.050000 Total energy: -791.203638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.203638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.203638 (E_RNA) where: Base-Base interactions energy: -566.209 where: short stacking energy: -223.629 Base-Backbone interact. energy: -1.126 local terms energy: -223.868548 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -666.868753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.868753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.868753 (E_RNA) where: Base-Base interactions energy: -452.896 where: short stacking energy: -194.347 Base-Backbone interact. energy: -0.189 local terms energy: -213.784235 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -647.559070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.559070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.559070 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -194.514 Base-Backbone interact. energy: -0.240 local terms energy: -193.787913 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -578.520253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520253 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -183.481 Base-Backbone interact. energy: 2.341 local terms energy: -179.515669 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -52.380 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: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -421.974958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.974958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.974958 (E_RNA) where: Base-Base interactions energy: -249.073 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.759 local terms energy: -172.142582 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -345.341464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.341464 (E_RNA) where: Base-Base interactions energy: -171.304 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.697 local terms energy: -173.339965 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -234.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.464572 (E_RNA) where: Base-Base interactions energy: -92.507 where: short stacking energy: -59.863 Base-Backbone interact. energy: 0.908 local terms energy: -142.865068 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -850.976256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.976256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.976256 (E_RNA) where: Base-Base interactions energy: -586.837 where: short stacking energy: -257.585 Base-Backbone interact. energy: -2.869 local terms energy: -261.271010 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -76.808 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -770.989294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.989294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.989294 (E_RNA) where: Base-Base interactions energy: -547.183 where: short stacking energy: -229.614 Base-Backbone interact. energy: 1.030 local terms energy: -224.835656 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -54.568 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: 54 Temperature: 1.000000 Total energy: -803.745541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.745541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.745541 (E_RNA) where: Base-Base interactions energy: -565.096 where: short stacking energy: -247.194 Base-Backbone interact. energy: -0.553 local terms energy: -238.096421 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -69.380 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -726.879661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.879661 (E_RNA) where: Base-Base interactions energy: -493.635 where: short stacking energy: -227.408 Base-Backbone interact. energy: -0.838 local terms energy: -232.407143 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -670.745761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.745761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.745761 (E_RNA) where: Base-Base interactions energy: -449.859 where: short stacking energy: -217.590 Base-Backbone interact. energy: -0.676 local terms energy: -220.211060 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -607.649308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.649308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.649308 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.208 local terms energy: -190.529900 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -43.397 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -609.492472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.492472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492472 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -195.330 Base-Backbone interact. energy: -0.438 local terms energy: -195.906585 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -444.743688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.743688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.743688 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.139 local terms energy: -190.695414 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -343.596851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.596851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.596851 (E_RNA) where: Base-Base interactions energy: -197.689 where: short stacking energy: -105.491 Base-Backbone interact. energy: -1.240 local terms energy: -144.667942 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.340 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -232.231657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.231657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.231657 (E_RNA) where: Base-Base interactions energy: -94.603 where: short stacking energy: -79.508 Base-Backbone interact. energy: -2.464 local terms energy: -135.164548 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -848.413595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.413595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.413595 (E_RNA) where: Base-Base interactions energy: -579.485 where: short stacking energy: -255.947 Base-Backbone interact. energy: -1.641 local terms energy: -267.287015 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -72.986 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -811.580861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.580861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.580861 (E_RNA) where: Base-Base interactions energy: -565.504 where: short stacking energy: -250.085 Base-Backbone interact. energy: -0.709 local terms energy: -245.367742 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -742.978146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.978146 (E_RNA) where: Base-Base interactions energy: -506.417 where: short stacking energy: -225.124 Base-Backbone interact. energy: -0.980 local terms energy: -235.581272 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -686.439676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.439676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.439676 (E_RNA) where: Base-Base interactions energy: -458.410 where: short stacking energy: -203.666 Base-Backbone interact. energy: 0.209 local terms energy: -228.238631 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -695.345130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.345130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.345130 (E_RNA) where: Base-Base interactions energy: -477.972 where: short stacking energy: -207.037 Base-Backbone interact. energy: -1.889 local terms energy: -215.483887 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -651.295776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.295776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.295776 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -207.052 Base-Backbone interact. energy: -2.247 local terms energy: -211.719743 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -613.412431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.412431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.412431 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -174.413 Base-Backbone interact. energy: -1.356 local terms energy: -190.307669 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -34.631 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -408.401952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.401952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.401952 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -102.098 Base-Backbone interact. energy: -0.425 local terms energy: -151.543467 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -299.416527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.416527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.416527 (E_RNA) where: Base-Base interactions energy: -159.058 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.166 local terms energy: -140.192773 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -14.446 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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -224.643406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.643406 (E_RNA) where: Base-Base interactions energy: -102.027 where: short stacking energy: -62.791 Base-Backbone interact. energy: 0.246 local terms energy: -122.862220 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: 8.360 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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -859.277329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.277329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.277329 (E_RNA) where: Base-Base interactions energy: -603.915 where: short stacking energy: -271.088 Base-Backbone interact. energy: -0.264 local terms energy: -255.098565 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -71.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -806.858474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.858474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.858474 (E_RNA) where: Base-Base interactions energy: -549.021 where: short stacking energy: -242.784 Base-Backbone interact. energy: -1.520 local terms energy: -256.317070 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -741.851740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.851740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.851740 (E_RNA) where: Base-Base interactions energy: -514.232 where: short stacking energy: -223.732 Base-Backbone interact. energy: -1.748 local terms energy: -225.871906 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -695.163435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.163435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.163435 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -198.789 Base-Backbone interact. energy: 0.018 local terms energy: -226.592829 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -708.711807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.711807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.711807 (E_RNA) where: Base-Base interactions energy: -485.198 where: short stacking energy: -206.932 Base-Backbone interact. energy: -2.140 local terms energy: -221.373619 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -657.135707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.135707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.135707 (E_RNA) where: Base-Base interactions energy: -456.630 where: short stacking energy: -204.610 Base-Backbone interact. energy: -1.260 local terms energy: -199.245339 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -625.239293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.239293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.239293 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -178.116 Base-Backbone interact. energy: 0.542 local terms energy: -193.795425 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -410.077659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.077659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.077659 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.671 local terms energy: -168.571402 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -13.341 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: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -370.062025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.062025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.062025 (E_RNA) where: Base-Base interactions energy: -197.972 where: short stacking energy: -114.971 Base-Backbone interact. energy: 0.601 local terms energy: -172.691484 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -202.608247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.608247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.608247 (E_RNA) where: Base-Base interactions energy: -69.988 where: short stacking energy: -65.811 Base-Backbone interact. energy: 0.916 local terms energy: -133.536118 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -849.436832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.436832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.436832 (E_RNA) where: Base-Base interactions energy: -584.353 where: short stacking energy: -264.140 Base-Backbone interact. energy: -2.626 local terms energy: -262.457583 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -74.610 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -795.467583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.467583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.467583 (E_RNA) where: Base-Base interactions energy: -541.172 where: short stacking energy: -235.917 Base-Backbone interact. energy: -0.787 local terms energy: -253.508943 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -757.450419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.450419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.450419 (E_RNA) where: Base-Base interactions energy: -521.796 where: short stacking energy: -236.155 Base-Backbone interact. energy: -0.341 local terms energy: -235.313752 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -720.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.558727 (E_RNA) where: Base-Base interactions energy: -479.909 where: short stacking energy: -211.358 Base-Backbone interact. energy: -0.230 local terms energy: -240.419350 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -681.360671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.360671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.360671 (E_RNA) where: Base-Base interactions energy: -458.212 where: short stacking energy: -210.680 Base-Backbone interact. energy: -1.645 local terms energy: -221.503486 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -54.521 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -662.887339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.887339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.887339 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -195.092 Base-Backbone interact. energy: -1.155 local terms energy: -217.926279 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -611.563352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.563352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.563352 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -168.719 Base-Backbone interact. energy: -1.763 local terms energy: -200.108183 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -370.579381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.579381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.579381 (E_RNA) where: Base-Base interactions energy: -206.770 where: short stacking energy: -89.744 Base-Backbone interact. energy: -1.157 local terms energy: -162.652434 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -401.982166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.982166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.982166 (E_RNA) where: Base-Base interactions energy: -239.075 where: short stacking energy: -123.376 Base-Backbone interact. energy: 2.844 local terms energy: -165.751914 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -23.081 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -203.701759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.701759 (E_RNA) where: Base-Base interactions energy: -75.252 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.727 local terms energy: -127.722691 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -25.357 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -850.833830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.833830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.833830 (E_RNA) where: Base-Base interactions energy: -586.080 where: short stacking energy: -264.992 Base-Backbone interact. energy: -1.545 local terms energy: -263.208541 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -817.223937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.223937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.223937 (E_RNA) where: Base-Base interactions energy: -574.946 where: short stacking energy: -238.756 Base-Backbone interact. energy: -1.003 local terms energy: -241.275024 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -71.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -770.227405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.227405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.227405 (E_RNA) where: Base-Base interactions energy: -538.888 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.215 local terms energy: -231.124729 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -739.368684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.368684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.368684 (E_RNA) where: Base-Base interactions energy: -496.176 where: short stacking energy: -219.305 Base-Backbone interact. energy: -0.455 local terms energy: -242.737974 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -62.193 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -708.660703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.660703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.660703 (E_RNA) where: Base-Base interactions energy: -491.062 where: short stacking energy: -229.144 Base-Backbone interact. energy: -0.086 local terms energy: -217.513026 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -643.584111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.584111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.584111 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -192.380 Base-Backbone interact. energy: -0.960 local terms energy: -217.630823 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -47.321 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -626.587672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.587672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.587672 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -171.732 Base-Backbone interact. energy: -1.062 local terms energy: -211.772081 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -369.330836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.330836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.330836 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -119.790 Base-Backbone interact. energy: -1.644 local terms energy: -164.350121 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -410.629159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.629159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.629159 (E_RNA) where: Base-Base interactions energy: -245.578 where: short stacking energy: -118.548 Base-Backbone interact. energy: 0.588 local terms energy: -165.639302 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -214.147972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.147972 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.357 local terms energy: -148.326104 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -3.447 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: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -817.065038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.065038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.065038 (E_RNA) where: Base-Base interactions energy: -559.740 where: short stacking energy: -255.924 Base-Backbone interact. energy: -1.925 local terms energy: -255.400501 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -71.137 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -825.298884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.298884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.298884 (E_RNA) where: Base-Base interactions energy: -590.494 where: short stacking energy: -254.012 Base-Backbone interact. energy: -0.838 local terms energy: -233.967172 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -775.773039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.773039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.773039 (E_RNA) where: Base-Base interactions energy: -536.188 where: short stacking energy: -226.776 Base-Backbone interact. energy: 0.954 local terms energy: -240.539323 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -739.305869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.305869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.305869 (E_RNA) where: Base-Base interactions energy: -501.540 where: short stacking energy: -217.910 Base-Backbone interact. energy: -2.426 local terms energy: -235.339465 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -65.334 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: 59 Temperature: 1.100000 Total energy: -717.410605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.410605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.410605 (E_RNA) where: Base-Base interactions energy: -501.303 where: short stacking energy: -213.438 Base-Backbone interact. energy: 0.184 local terms energy: -216.291750 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -644.971543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.971543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.971543 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -195.196 Base-Backbone interact. energy: -0.869 local terms energy: -222.694074 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -649.513905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.513905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.513905 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -191.938 Base-Backbone interact. energy: 0.260 local terms energy: -203.482935 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -45.896 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -458.161707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.161707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.161707 (E_RNA) where: Base-Base interactions energy: -291.935 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.968 local terms energy: -165.258471 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -27.759 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -343.649554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.649554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.649554 (E_RNA) where: Base-Base interactions energy: -186.173 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.517 local terms energy: -156.959580 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -19.669 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -220.689720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689720 (E_RNA) where: Base-Base interactions energy: -74.395 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.126 local terms energy: -146.169378 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: 6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -819.470558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.470558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.470558 (E_RNA) where: Base-Base interactions energy: -562.350 where: short stacking energy: -261.601 Base-Backbone interact. energy: -0.637 local terms energy: -256.483406 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -75.646 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -826.584630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.584630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.584630 (E_RNA) where: Base-Base interactions energy: -569.022 where: short stacking energy: -246.987 Base-Backbone interact. energy: -1.542 local terms energy: -256.020729 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -791.335861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.335861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.335861 (E_RNA) where: Base-Base interactions energy: -559.164 where: short stacking energy: -236.460 Base-Backbone interact. energy: 0.108 local terms energy: -232.279346 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -56.404 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -720.084600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.084600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.084600 (E_RNA) where: Base-Base interactions energy: -485.438 where: short stacking energy: -215.759 Base-Backbone interact. energy: 0.006 local terms energy: -234.652095 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -728.001674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.001674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.001674 (E_RNA) where: Base-Base interactions energy: -493.682 where: short stacking energy: -214.266 Base-Backbone interact. energy: 0.146 local terms energy: -234.464947 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -659.283222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.283222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.283222 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -199.602 Base-Backbone interact. energy: -0.831 local terms energy: -213.250562 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -648.320040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.320040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.320040 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -190.930 Base-Backbone interact. energy: 1.190 local terms energy: -202.150410 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -51.966 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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -455.478467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.478467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.478467 (E_RNA) where: Base-Base interactions energy: -276.979 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.468 local terms energy: -178.030923 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -342.134477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.134477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.134477 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.788 local terms energy: -140.620065 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -220.971367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.971367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.971367 (E_RNA) where: Base-Base interactions energy: -78.536 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.648 local terms energy: -141.786789 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -830.574311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.574311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.574311 (E_RNA) where: Base-Base interactions energy: -563.221 where: short stacking energy: -266.243 Base-Backbone interact. energy: -1.455 local terms energy: -265.897974 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -815.718462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.718462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.718462 (E_RNA) where: Base-Base interactions energy: -552.320 where: short stacking energy: -252.154 Base-Backbone interact. energy: 2.085 local terms energy: -265.483888 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -785.886817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.886817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.886817 (E_RNA) where: Base-Base interactions energy: -551.659 where: short stacking energy: -221.088 Base-Backbone interact. energy: -1.634 local terms energy: -232.593718 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -723.211440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.211440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.211440 (E_RNA) where: Base-Base interactions energy: -475.309 where: short stacking energy: -214.532 Base-Backbone interact. energy: -0.441 local terms energy: -247.461994 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -701.721967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.721967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.721967 (E_RNA) where: Base-Base interactions energy: -479.583 where: short stacking energy: -198.773 Base-Backbone interact. energy: -2.356 local terms energy: -219.783102 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -664.691771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.691771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.691771 (E_RNA) where: Base-Base interactions energy: -454.726 where: short stacking energy: -203.594 Base-Backbone interact. energy: -0.236 local terms energy: -209.729353 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -43.484 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -612.465350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.465350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.465350 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -174.669 Base-Backbone interact. energy: -1.240 local terms energy: -204.994555 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -471.256254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256254 (E_RNA) where: Base-Base interactions energy: -292.471 where: short stacking energy: -128.080 Base-Backbone interact. energy: -1.743 local terms energy: -177.042738 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -30.007 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: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -354.734301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.734301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.734301 (E_RNA) where: Base-Base interactions energy: -225.899 where: short stacking energy: -108.554 Base-Backbone interact. energy: -2.126 local terms energy: -126.708346 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -226.649792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.649792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.649792 (E_RNA) where: Base-Base interactions energy: -85.187 where: short stacking energy: -80.189 Base-Backbone interact. energy: 1.041 local terms energy: -142.503666 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -23.391 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -845.367077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.367077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.367077 (E_RNA) where: Base-Base interactions energy: -574.764 where: short stacking energy: -260.090 Base-Backbone interact. energy: -0.968 local terms energy: -269.635327 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -814.208977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.208977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.208977 (E_RNA) where: Base-Base interactions energy: -557.311 where: short stacking energy: -249.683 Base-Backbone interact. energy: -0.414 local terms energy: -256.484176 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -73.133 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -772.581095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.581095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.581095 (E_RNA) where: Base-Base interactions energy: -540.534 where: short stacking energy: -215.339 Base-Backbone interact. energy: -1.524 local terms energy: -230.522670 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -739.287523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.287523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.287523 (E_RNA) where: Base-Base interactions energy: -509.632 where: short stacking energy: -213.724 Base-Backbone interact. energy: -0.983 local terms energy: -228.672580 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -706.545938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.545938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.545938 (E_RNA) where: Base-Base interactions energy: -473.243 where: short stacking energy: -198.603 Base-Backbone interact. energy: -2.332 local terms energy: -230.970823 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -661.491372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.491372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.491372 (E_RNA) where: Base-Base interactions energy: -450.255 where: short stacking energy: -193.852 Base-Backbone interact. energy: -0.888 local terms energy: -210.348300 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -45.218 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -644.271760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.271760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.271760 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -186.397 Base-Backbone interact. energy: -1.416 local terms energy: -213.151134 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -45.841 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -498.900627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.900627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.900627 (E_RNA) where: Base-Base interactions energy: -326.580 where: short stacking energy: -138.364 Base-Backbone interact. energy: -1.359 local terms energy: -170.961498 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -34.402 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: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -348.596300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.596300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.596300 (E_RNA) where: Base-Base interactions energy: -197.013 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.909 local terms energy: -150.673909 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -2.891 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -205.146360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.146360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.146360 (E_RNA) where: Base-Base interactions energy: -87.316 where: short stacking energy: -61.940 Base-Backbone interact. energy: -0.750 local terms energy: -117.080901 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -848.379357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.379357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.379357 (E_RNA) where: Base-Base interactions energy: -595.754 where: short stacking energy: -264.499 Base-Backbone interact. energy: -0.646 local terms energy: -251.979658 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -77.464 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -803.285551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.285551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.285551 (E_RNA) where: Base-Base interactions energy: -552.221 where: short stacking energy: -235.104 Base-Backbone interact. energy: 0.179 local terms energy: -251.244233 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -70.701 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -764.750840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.750840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.750840 (E_RNA) where: Base-Base interactions energy: -539.911 where: short stacking energy: -225.481 Base-Backbone interact. energy: -3.561 local terms energy: -221.278679 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -728.536850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.536850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.536850 (E_RNA) where: Base-Base interactions energy: -480.698 where: short stacking energy: -215.439 Base-Backbone interact. energy: -0.483 local terms energy: -247.356776 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -738.703620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.703620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.703620 (E_RNA) where: Base-Base interactions energy: -509.009 where: short stacking energy: -213.586 Base-Backbone interact. energy: -0.576 local terms energy: -229.118760 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -68.485 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -707.798317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.798317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.798317 (E_RNA) where: Base-Base interactions energy: -480.075 where: short stacking energy: -208.413 Base-Backbone interact. energy: -0.674 local terms energy: -227.049333 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -654.434640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.434640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.434640 (E_RNA) where: Base-Base interactions energy: -447.495 where: short stacking energy: -196.269 Base-Backbone interact. energy: -0.305 local terms energy: -206.635020 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -505.035283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.035283 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.902 local terms energy: -189.948223 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -404.451375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.451375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.451375 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -115.171 Base-Backbone interact. energy: -2.350 local terms energy: -171.516890 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -22.347 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -227.025489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025489 (E_RNA) where: Base-Base interactions energy: -115.405 where: short stacking energy: -81.044 Base-Backbone interact. energy: 7.202 local terms energy: -118.821993 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -0.806 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: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -855.145947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.145947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.145947 (E_RNA) where: Base-Base interactions energy: -586.754 where: short stacking energy: -259.590 Base-Backbone interact. energy: -1.096 local terms energy: -267.296168 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -76.476 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -824.328658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.328658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.328658 (E_RNA) where: Base-Base interactions energy: -562.916 where: short stacking energy: -246.918 Base-Backbone interact. energy: -0.626 local terms energy: -260.787468 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -75.554 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -800.931643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.931643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.931643 (E_RNA) where: Base-Base interactions energy: -560.808 where: short stacking energy: -227.059 Base-Backbone interact. energy: -0.809 local terms energy: -239.314906 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -736.661460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.661460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.661460 (E_RNA) where: Base-Base interactions energy: -498.467 where: short stacking energy: -227.439 Base-Backbone interact. energy: -0.452 local terms energy: -237.742556 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -721.076833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.076833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.076833 (E_RNA) where: Base-Base interactions energy: -485.723 where: short stacking energy: -214.952 Base-Backbone interact. energy: -1.030 local terms energy: -234.323627 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -681.529046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.529046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.529046 (E_RNA) where: Base-Base interactions energy: -458.495 where: short stacking energy: -203.324 Base-Backbone interact. energy: -0.530 local terms energy: -222.503594 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -55.738 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -623.436709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.436709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.436709 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -181.981 Base-Backbone interact. energy: -1.574 local terms energy: -204.768368 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -481.348723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.348723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.348723 (E_RNA) where: Base-Base interactions energy: -311.202 where: short stacking energy: -131.432 Base-Backbone interact. energy: -1.548 local terms energy: -168.598681 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -29.149 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: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -342.467426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.467426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.467426 (E_RNA) where: Base-Base interactions energy: -197.166 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.156 local terms energy: -145.145663 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -17.454 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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -198.585519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.585519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.585519 (E_RNA) where: Base-Base interactions energy: -74.768 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.584 local terms energy: -123.233778 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -848.767842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.767842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.767842 (E_RNA) where: Base-Base interactions energy: -588.973 where: short stacking energy: -261.860 Base-Backbone interact. energy: 2.006 local terms energy: -261.800633 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -822.172112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.172112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.172112 (E_RNA) where: Base-Base interactions energy: -567.161 where: short stacking energy: -247.200 Base-Backbone interact. energy: -1.554 local terms energy: -253.456299 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -795.301076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.301076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.301076 (E_RNA) where: Base-Base interactions energy: -549.918 where: short stacking energy: -230.341 Base-Backbone interact. energy: -1.391 local terms energy: -243.992295 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -59.321 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: 65 Temperature: 1.050000 Total energy: -727.819690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.819690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.819690 (E_RNA) where: Base-Base interactions energy: -490.868 where: short stacking energy: -221.180 Base-Backbone interact. energy: 1.661 local terms energy: -238.612518 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -720.505164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.505164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.505164 (E_RNA) where: Base-Base interactions energy: -486.899 where: short stacking energy: -213.622 Base-Backbone interact. energy: -0.477 local terms energy: -233.129315 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -57.862 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -703.472651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.472651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.472651 (E_RNA) where: Base-Base interactions energy: -472.078 where: short stacking energy: -218.435 Base-Backbone interact. energy: -0.498 local terms energy: -230.896282 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -630.290085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.290085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.290085 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -193.117 Base-Backbone interact. energy: 0.321 local terms energy: -198.383711 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -493.034310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.034310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034310 (E_RNA) where: Base-Base interactions energy: -307.388 where: short stacking energy: -139.934 Base-Backbone interact. energy: -1.684 local terms energy: -183.962017 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -34.467 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -359.780209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.780209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.780209 (E_RNA) where: Base-Base interactions energy: -190.530 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.910 local terms energy: -168.339430 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -203.059110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.059110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.059110 (E_RNA) where: Base-Base interactions energy: -58.774 where: short stacking energy: -50.535 Base-Backbone interact. energy: -0.978 local terms energy: -143.307078 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -27.724 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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -845.403255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.403255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.403255 (E_RNA) where: Base-Base interactions energy: -588.080 where: short stacking energy: -243.744 Base-Backbone interact. energy: -1.061 local terms energy: -256.262906 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -801.834706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.834706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.834706 (E_RNA) where: Base-Base interactions energy: -545.538 where: short stacking energy: -249.222 Base-Backbone interact. energy: -1.217 local terms energy: -255.079646 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -746.406601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.406601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.406601 (E_RNA) where: Base-Base interactions energy: -513.477 where: short stacking energy: -226.143 Base-Backbone interact. energy: -0.347 local terms energy: -232.582988 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -53.020 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -788.557944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.557944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.557944 (E_RNA) where: Base-Base interactions energy: -548.946 where: short stacking energy: -228.536 Base-Backbone interact. energy: -1.272 local terms energy: -238.339704 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -703.839654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.839654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.839654 (E_RNA) where: Base-Base interactions energy: -486.757 where: short stacking energy: -219.132 Base-Backbone interact. energy: -0.513 local terms energy: -216.569201 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -653.477963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.477963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.477963 (E_RNA) where: Base-Base interactions energy: -459.632 where: short stacking energy: -190.242 Base-Backbone interact. energy: -1.124 local terms energy: -192.722355 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.604 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: 66 Temperature: 1.200000 Total energy: -615.215851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.215851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.215851 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -194.042 Base-Backbone interact. energy: -0.786 local terms energy: -195.490099 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -497.895873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.895873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.895873 (E_RNA) where: Base-Base interactions energy: -333.073 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.754 local terms energy: -164.068561 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -365.667254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.667254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667254 (E_RNA) where: Base-Base interactions energy: -193.598 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.957 local terms energy: -171.112611 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -25.524 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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -208.801019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.801019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.801019 (E_RNA) where: Base-Base interactions energy: -76.914 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.206 local terms energy: -131.680442 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: 5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -842.480110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.480110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.480110 (E_RNA) where: Base-Base interactions energy: -599.843 where: short stacking energy: -249.562 Base-Backbone interact. energy: -1.860 local terms energy: -240.777559 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -795.081044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.081044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.081044 (E_RNA) where: Base-Base interactions energy: -551.936 where: short stacking energy: -237.488 Base-Backbone interact. energy: 0.107 local terms energy: -243.251851 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -68.208 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -742.075950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.075950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.075950 (E_RNA) where: Base-Base interactions energy: -497.442 where: short stacking energy: -213.309 Base-Backbone interact. energy: -0.617 local terms energy: -244.017476 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -718.047138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.047138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.047138 (E_RNA) where: Base-Base interactions energy: -482.432 where: short stacking energy: -211.922 Base-Backbone interact. energy: -0.138 local terms energy: -235.477771 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -741.224333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.224333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.224333 (E_RNA) where: Base-Base interactions energy: -523.637 where: short stacking energy: -210.468 Base-Backbone interact. energy: -1.492 local terms energy: -216.095822 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -606.415102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.415102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.415102 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -164.623 Base-Backbone interact. energy: -1.253 local terms energy: -205.182358 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -655.792298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.792298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.792298 (E_RNA) where: Base-Base interactions energy: -447.187 where: short stacking energy: -195.799 Base-Backbone interact. energy: -0.866 local terms energy: -207.740097 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -443.026426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.026426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.026426 (E_RNA) where: Base-Base interactions energy: -276.746 where: short stacking energy: -117.591 Base-Backbone interact. energy: -0.318 local terms energy: -165.961620 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -338.448317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.448317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.448317 (E_RNA) where: Base-Base interactions energy: -182.026 where: short stacking energy: -110.278 Base-Backbone interact. energy: -1.513 local terms energy: -154.909491 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -14.253 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -213.352682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.352682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.352682 (E_RNA) where: Base-Base interactions energy: -70.553 where: short stacking energy: -48.028 Base-Backbone interact. energy: -1.745 local terms energy: -141.055183 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: 6.215 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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -841.313077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.313077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.313077 (E_RNA) where: Base-Base interactions energy: -574.103 where: short stacking energy: -240.441 Base-Backbone interact. energy: -1.836 local terms energy: -265.373746 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -70.238 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: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -823.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.035362 (E_RNA) where: Base-Base interactions energy: -571.802 where: short stacking energy: -239.496 Base-Backbone interact. energy: -2.091 local terms energy: -249.142014 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -766.319683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.319683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.319683 (E_RNA) where: Base-Base interactions energy: -513.051 where: short stacking energy: -231.921 Base-Backbone interact. energy: -0.758 local terms energy: -252.510060 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -67.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -727.097559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.097559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.097559 (E_RNA) where: Base-Base interactions energy: -485.693 where: short stacking energy: -205.055 Base-Backbone interact. energy: -0.039 local terms energy: -241.365304 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -649.846694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.846694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.846694 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -204.308 Base-Backbone interact. energy: -1.174 local terms energy: -205.193910 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -691.097132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.097132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.097132 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -196.840 Base-Backbone interact. energy: -0.897 local terms energy: -220.101653 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -620.210969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.210969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.210969 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -181.703 Base-Backbone interact. energy: -1.065 local terms energy: -198.095695 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -470.145407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.145407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.145407 (E_RNA) where: Base-Base interactions energy: -298.770 where: short stacking energy: -121.590 Base-Backbone interact. energy: -1.349 local terms energy: -170.026545 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -334.916563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.916563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.916563 (E_RNA) where: Base-Base interactions energy: -177.514 where: short stacking energy: -96.519 Base-Backbone interact. energy: -0.066 local terms energy: -157.336574 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.056 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -215.446386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446386 (E_RNA) where: Base-Base interactions energy: -90.987 where: short stacking energy: -69.925 Base-Backbone interact. energy: 3.209 local terms energy: -127.668126 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: 12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -856.850878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.850878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.850878 (E_RNA) where: Base-Base interactions energy: -593.747 where: short stacking energy: -250.319 Base-Backbone interact. energy: -1.329 local terms energy: -261.775208 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -76.464 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -837.654884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.654884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.654884 (E_RNA) where: Base-Base interactions energy: -581.296 where: short stacking energy: -255.072 Base-Backbone interact. energy: -0.869 local terms energy: -255.489842 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -759.562054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.562054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.562054 (E_RNA) where: Base-Base interactions energy: -503.473 where: short stacking energy: -219.372 Base-Backbone interact. energy: -1.170 local terms energy: -254.919534 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -712.210086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.210086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.210086 (E_RNA) where: Base-Base interactions energy: -475.756 where: short stacking energy: -211.988 Base-Backbone interact. energy: 0.129 local terms energy: -236.583345 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -670.579796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.579796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.579796 (E_RNA) where: Base-Base interactions energy: -447.750 where: short stacking energy: -201.583 Base-Backbone interact. energy: -0.182 local terms energy: -222.647502 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -57.262 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -699.064178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.064178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.064178 (E_RNA) where: Base-Base interactions energy: -480.775 where: short stacking energy: -196.387 Base-Backbone interact. energy: -2.213 local terms energy: -216.075751 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -591.471544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471544 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -178.584 Base-Backbone interact. energy: -0.551 local terms energy: -192.441104 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -392.533598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.533598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.533598 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -128.215 Base-Backbone interact. energy: -1.885 local terms energy: -141.894661 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -16.654 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: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -465.353408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.353408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.353408 (E_RNA) where: Base-Base interactions energy: -307.369 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.848 local terms energy: -157.135890 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -231.784328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.784328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.784328 (E_RNA) where: Base-Base interactions energy: -90.026 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.515 local terms energy: -141.243925 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -844.122075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.122075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.122075 (E_RNA) where: Base-Base interactions energy: -579.649 where: short stacking energy: -255.230 Base-Backbone interact. energy: -0.296 local terms energy: -264.177059 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -844.418263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.418263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.418263 (E_RNA) where: Base-Base interactions energy: -586.704 where: short stacking energy: -252.653 Base-Backbone interact. energy: -1.239 local terms energy: -256.474838 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -75.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -766.286907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.286907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.286907 (E_RNA) where: Base-Base interactions energy: -533.072 where: short stacking energy: -245.507 Base-Backbone interact. energy: -0.535 local terms energy: -232.680125 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -700.289879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.289879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.289879 (E_RNA) where: Base-Base interactions energy: -490.096 where: short stacking energy: -210.640 Base-Backbone interact. energy: -1.112 local terms energy: -209.082461 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -733.033910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.033910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.033910 (E_RNA) where: Base-Base interactions energy: -511.234 where: short stacking energy: -211.647 Base-Backbone interact. energy: 0.029 local terms energy: -221.828692 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -55.668 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: 70 Temperature: 1.150000 Total energy: -678.725217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.725217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.725217 (E_RNA) where: Base-Base interactions energy: -457.638 where: short stacking energy: -198.995 Base-Backbone interact. energy: -1.527 local terms energy: -219.560340 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -58.783 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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -605.076365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.076365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076365 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -182.926 Base-Backbone interact. energy: -0.271 local terms energy: -201.929063 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -396.114213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.114213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.114213 (E_RNA) where: Base-Base interactions energy: -223.629 where: short stacking energy: -107.749 Base-Backbone interact. energy: 6.024 local terms energy: -178.509757 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -475.233681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.233681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.233681 (E_RNA) where: Base-Base interactions energy: -310.868 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.101 local terms energy: -164.263999 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -227.746953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.746953 (E_RNA) where: Base-Base interactions energy: -84.041 where: short stacking energy: -68.104 Base-Backbone interact. energy: 1.166 local terms energy: -144.872254 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -849.918840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.918840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.918840 (E_RNA) where: Base-Base interactions energy: -575.951 where: short stacking energy: -256.968 Base-Backbone interact. energy: -1.779 local terms energy: -272.188990 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -836.982180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.982180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.982180 (E_RNA) where: Base-Base interactions energy: -581.311 where: short stacking energy: -253.681 Base-Backbone interact. energy: -1.833 local terms energy: -253.838323 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -74.821 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -756.468811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.468811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.468811 (E_RNA) where: Base-Base interactions energy: -511.537 where: short stacking energy: -223.280 Base-Backbone interact. energy: -0.777 local terms energy: -244.154366 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -69.864 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -745.813058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.813058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.813058 (E_RNA) where: Base-Base interactions energy: -518.433 where: short stacking energy: -239.739 Base-Backbone interact. energy: -0.410 local terms energy: -226.969564 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -679.263154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.263154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.263154 (E_RNA) where: Base-Base interactions energy: -460.644 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.715 local terms energy: -217.904099 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -641.156091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.156091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.156091 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -188.810 Base-Backbone interact. energy: -0.241 local terms energy: -231.101267 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -641.968358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.968358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.968358 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -192.008 Base-Backbone interact. energy: -0.146 local terms energy: -201.022978 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -502.618408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.618408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618408 (E_RNA) where: Base-Base interactions energy: -333.109 where: short stacking energy: -152.970 Base-Backbone interact. energy: 3.328 local terms energy: -172.837793 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -411.899436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.899436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.899436 (E_RNA) where: Base-Base interactions energy: -236.628 where: short stacking energy: -127.989 Base-Backbone interact. energy: 0.967 local terms energy: -176.238308 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -216.741152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.741152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.741152 (E_RNA) where: Base-Base interactions energy: -74.331 where: short stacking energy: -65.667 Base-Backbone interact. energy: -0.448 local terms energy: -141.962515 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -869.274558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.274558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.274558 (E_RNA) where: Base-Base interactions energy: -599.837 where: short stacking energy: -266.672 Base-Backbone interact. energy: -1.388 local terms energy: -268.049867 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -844.208571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.208571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.208571 (E_RNA) where: Base-Base interactions energy: -587.223 where: short stacking energy: -259.950 Base-Backbone interact. energy: -1.014 local terms energy: -255.971443 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -757.055175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.055175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.055175 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -226.004 Base-Backbone interact. energy: -0.852 local terms energy: -254.316473 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -739.312253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.312253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.312253 (E_RNA) where: Base-Base interactions energy: -488.644 where: short stacking energy: -224.702 Base-Backbone interact. energy: -1.387 local terms energy: -249.281555 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -688.134156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.134156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.134156 (E_RNA) where: Base-Base interactions energy: -483.448 where: short stacking energy: -180.840 Base-Backbone interact. energy: -0.479 local terms energy: -204.207237 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -41.357 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: 72 Temperature: 1.150000 Total energy: -639.732583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.732583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.732583 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -194.231 Base-Backbone interact. energy: 0.529 local terms energy: -219.081544 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -58.995 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -621.931284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.931284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.931284 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -176.030 Base-Backbone interact. energy: -1.449 local terms energy: -193.815425 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -546.165365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165365 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -150.777 Base-Backbone interact. energy: 0.571 local terms energy: -188.873010 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -35.584 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -360.609396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.609396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.609396 (E_RNA) where: Base-Base interactions energy: -216.576 where: short stacking energy: -107.719 Base-Backbone interact. energy: -1.017 local terms energy: -143.016841 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -23.154 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -224.742680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.742680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.742680 (E_RNA) where: Base-Base interactions energy: -89.773 where: short stacking energy: -74.883 Base-Backbone interact. energy: 0.626 local terms energy: -135.595408 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -849.821342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.821342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.821342 (E_RNA) where: Base-Base interactions energy: -592.302 where: short stacking energy: -255.475 Base-Backbone interact. energy: -2.468 local terms energy: -255.052066 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -777.011571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.011571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.011571 (E_RNA) where: Base-Base interactions energy: -523.443 where: short stacking energy: -234.166 Base-Backbone interact. energy: -1.517 local terms energy: -252.051887 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -826.540611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.540611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.540611 (E_RNA) where: Base-Base interactions energy: -563.725 where: short stacking energy: -253.636 Base-Backbone interact. energy: -0.781 local terms energy: -262.035128 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -749.759787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.759787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.759787 (E_RNA) where: Base-Base interactions energy: -532.509 where: short stacking energy: -225.191 Base-Backbone interact. energy: 0.093 local terms energy: -217.343049 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -689.274040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.274040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.274040 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -205.699 Base-Backbone interact. energy: -1.062 local terms energy: -228.170196 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -630.842130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.842130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.842130 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.777 local terms energy: -215.422184 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -609.114574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114574 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -171.572 Base-Backbone interact. energy: 0.403 local terms energy: -211.288900 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -548.160680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160680 (E_RNA) where: Base-Base interactions energy: -354.289 where: short stacking energy: -154.584 Base-Backbone interact. energy: -1.468 local terms energy: -192.403334 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -39.892 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -367.404619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.404619 (E_RNA) where: Base-Base interactions energy: -201.819 where: short stacking energy: -120.235 Base-Backbone interact. energy: 0.764 local terms energy: -166.348907 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -200.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.882156 (E_RNA) where: Base-Base interactions energy: -64.866 where: short stacking energy: -54.923 Base-Backbone interact. energy: 1.238 local terms energy: -137.253818 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -855.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.295352 (E_RNA) where: Base-Base interactions energy: -591.449 where: short stacking energy: -256.802 Base-Backbone interact. energy: -1.221 local terms energy: -262.625341 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -74.674 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -761.421731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.421731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.421731 (E_RNA) where: Base-Base interactions energy: -519.865 where: short stacking energy: -236.404 Base-Backbone interact. energy: -0.640 local terms energy: -240.916562 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -58.146 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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -824.229503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.229503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.229503 (E_RNA) where: Base-Base interactions energy: -562.457 where: short stacking energy: -265.111 Base-Backbone interact. energy: 0.709 local terms energy: -262.481545 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -77.203 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -767.184548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.184548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.184548 (E_RNA) where: Base-Base interactions energy: -537.778 where: short stacking energy: -228.478 Base-Backbone interact. energy: 2.494 local terms energy: -231.900088 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -683.224025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.224025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.224025 (E_RNA) where: Base-Base interactions energy: -474.362 where: short stacking energy: -211.924 Base-Backbone interact. energy: -0.241 local terms energy: -208.620941 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -52.448 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -668.506463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.506463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.506463 (E_RNA) where: Base-Base interactions energy: -455.156 where: short stacking energy: -193.380 Base-Backbone interact. energy: 0.075 local terms energy: -213.424725 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -630.389740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.389740 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -184.718 Base-Backbone interact. energy: -0.059 local terms energy: -216.245813 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -47.527 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -516.216873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.216873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216873 (E_RNA) where: Base-Base interactions energy: -347.155 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.455 local terms energy: -168.606864 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -342.156153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.156153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.156153 (E_RNA) where: Base-Base interactions energy: -193.876 where: short stacking energy: -105.351 Base-Backbone interact. energy: 5.136 local terms energy: -153.416014 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -213.170473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.170473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.170473 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -63.012 Base-Backbone interact. energy: -1.360 local terms energy: -138.764666 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -1.845 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -863.225447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.225447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.225447 (E_RNA) where: Base-Base interactions energy: -608.040 where: short stacking energy: -256.157 Base-Backbone interact. energy: -1.341 local terms energy: -253.844341 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -839.622872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.622872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.622872 (E_RNA) where: Base-Base interactions energy: -580.178 where: short stacking energy: -244.876 Base-Backbone interact. energy: -2.894 local terms energy: -256.551275 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -79.019 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -748.320024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.320024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.320024 (E_RNA) where: Base-Base interactions energy: -514.930 where: short stacking energy: -218.637 Base-Backbone interact. energy: -1.492 local terms energy: -231.898099 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -720.855791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.855791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.855791 (E_RNA) where: Base-Base interactions energy: -469.759 where: short stacking energy: -201.963 Base-Backbone interact. energy: -0.421 local terms energy: -250.676047 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -717.985877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.985877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.985877 (E_RNA) where: Base-Base interactions energy: -491.119 where: short stacking energy: -214.893 Base-Backbone interact. energy: -1.113 local terms energy: -225.754302 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -659.604817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.604817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.604817 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -197.873 Base-Backbone interact. energy: 1.275 local terms energy: -229.347824 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.610 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -669.321514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.321514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.321514 (E_RNA) where: Base-Base interactions energy: -457.385 where: short stacking energy: -176.640 Base-Backbone interact. energy: 0.012 local terms energy: -211.948587 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -531.110811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.110811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110811 (E_RNA) where: Base-Base interactions energy: -338.512 where: short stacking energy: -155.339 Base-Backbone interact. energy: 0.127 local terms energy: -192.725771 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -31.781 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: 75 Temperature: 1.300000 Total energy: -358.923602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.923602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923602 (E_RNA) where: Base-Base interactions energy: -213.895 where: short stacking energy: -117.413 Base-Backbone interact. energy: -1.114 local terms energy: -143.914196 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -8.681 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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -225.441278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.441278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.441278 (E_RNA) where: Base-Base interactions energy: -100.083 where: short stacking energy: -70.813 Base-Backbone interact. energy: -0.959 local terms energy: -124.399068 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: 14.187 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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -844.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.861499 (E_RNA) where: Base-Base interactions energy: -579.346 where: short stacking energy: -243.952 Base-Backbone interact. energy: -0.518 local terms energy: -264.998064 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -838.808427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.808427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.808427 (E_RNA) where: Base-Base interactions energy: -582.758 where: short stacking energy: -251.733 Base-Backbone interact. energy: -0.992 local terms energy: -255.058538 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -71.628 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -720.471275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.471275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.471275 (E_RNA) where: Base-Base interactions energy: -487.578 where: short stacking energy: -223.289 Base-Backbone interact. energy: -0.339 local terms energy: -232.554794 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -719.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.880372 (E_RNA) where: Base-Base interactions energy: -492.191 where: short stacking energy: -213.442 Base-Backbone interact. energy: -0.389 local terms energy: -227.300245 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -741.055683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.055683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.055683 (E_RNA) where: Base-Base interactions energy: -517.500 where: short stacking energy: -208.572 Base-Backbone interact. energy: -1.555 local terms energy: -222.001543 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -651.940139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.940139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.940139 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.958 local terms energy: -213.811016 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -658.052747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.052747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.052747 (E_RNA) where: Base-Base interactions energy: -456.973 where: short stacking energy: -189.513 Base-Backbone interact. energy: -0.723 local terms energy: -200.356369 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -48.832 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -523.065650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.065650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065650 (E_RNA) where: Base-Base interactions energy: -341.758 where: short stacking energy: -154.955 Base-Backbone interact. energy: -1.399 local terms energy: -179.908035 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -381.602369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.602369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.602369 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -96.720 Base-Backbone interact. energy: 2.354 local terms energy: -152.921076 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -29.143 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -218.070007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.070007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.070007 (E_RNA) where: Base-Base interactions energy: -77.387 where: short stacking energy: -67.082 Base-Backbone interact. energy: -0.595 local terms energy: -140.088630 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: 0.319 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -837.572474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.572474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.572474 (E_RNA) where: Base-Base interactions energy: -582.675 where: short stacking energy: -260.787 Base-Backbone interact. energy: 0.450 local terms energy: -255.347017 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -74.162 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -835.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.120398 (E_RNA) where: Base-Base interactions energy: -580.011 where: short stacking energy: -259.218 Base-Backbone interact. energy: -0.611 local terms energy: -254.499125 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -73.585 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -764.532529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.532529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.532529 (E_RNA) where: Base-Base interactions energy: -512.048 where: short stacking energy: -218.703 Base-Backbone interact. energy: -2.486 local terms energy: -249.998583 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -730.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.330052 (E_RNA) where: Base-Base interactions energy: -495.769 where: short stacking energy: -220.753 Base-Backbone interact. energy: -0.694 local terms energy: -233.867375 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -720.526808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.526808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.526808 (E_RNA) where: Base-Base interactions energy: -501.593 where: short stacking energy: -196.600 Base-Backbone interact. energy: -0.912 local terms energy: -218.021905 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -667.087448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.087448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.087448 (E_RNA) where: Base-Base interactions energy: -452.721 where: short stacking energy: -183.125 Base-Backbone interact. energy: -1.609 local terms energy: -212.758016 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -668.896742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.896742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.896742 (E_RNA) where: Base-Base interactions energy: -444.570 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.517 local terms energy: -223.810300 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -56.085 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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -512.294231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.294231 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -152.406 Base-Backbone interact. energy: 0.363 local terms energy: -170.889016 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -342.621613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.621613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.621613 (E_RNA) where: Base-Base interactions energy: -194.108 where: short stacking energy: -94.489 Base-Backbone interact. energy: 1.337 local terms energy: -149.849998 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -217.717351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.717351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.717351 (E_RNA) where: Base-Base interactions energy: -81.746 where: short stacking energy: -73.683 Base-Backbone interact. energy: -1.004 local terms energy: -134.967158 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -7.714 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -852.785652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.785652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.785652 (E_RNA) where: Base-Base interactions energy: -584.857 where: short stacking energy: -255.517 Base-Backbone interact. energy: -0.982 local terms energy: -266.946751 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -822.361391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.361391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.361391 (E_RNA) where: Base-Base interactions energy: -571.167 where: short stacking energy: -258.226 Base-Backbone interact. energy: -0.243 local terms energy: -250.951189 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -779.128097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.128097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.128097 (E_RNA) where: Base-Base interactions energy: -526.181 where: short stacking energy: -228.887 Base-Backbone interact. energy: -2.245 local terms energy: -250.701629 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -725.100227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.100227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.100227 (E_RNA) where: Base-Base interactions energy: -493.053 where: short stacking energy: -198.760 Base-Backbone interact. energy: -0.425 local terms energy: -231.622140 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -50.573 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: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -710.523579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.523579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.523579 (E_RNA) where: Base-Base interactions energy: -494.997 where: short stacking energy: -201.085 Base-Backbone interact. energy: 0.750 local terms energy: -216.276563 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -595.329243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329243 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -171.189 Base-Backbone interact. energy: -1.153 local terms energy: -193.133715 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -39.449 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -643.791244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.791244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.791244 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -187.015 Base-Backbone interact. energy: -1.533 local terms energy: -219.269706 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -50.613 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -511.283483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.283483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.283483 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.908 local terms energy: -172.921040 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -318.854224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.854224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.854224 (E_RNA) where: Base-Base interactions energy: -153.792 where: short stacking energy: -63.513 Base-Backbone interact. energy: -2.094 local terms energy: -162.968245 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -8.806 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -201.948509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.948509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.948509 (E_RNA) where: Base-Base interactions energy: -77.722 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.373 local terms energy: -123.854315 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -871.816599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.816599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.816599 (E_RNA) where: Base-Base interactions energy: -596.730 where: short stacking energy: -256.764 Base-Backbone interact. energy: -0.976 local terms energy: -274.110392 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -806.111458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.111458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.111458 (E_RNA) where: Base-Base interactions energy: -555.945 where: short stacking energy: -257.174 Base-Backbone interact. energy: -0.797 local terms energy: -249.369529 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -770.181500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.181500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.181500 (E_RNA) where: Base-Base interactions energy: -547.005 where: short stacking energy: -227.405 Base-Backbone interact. energy: 0.593 local terms energy: -223.769215 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -722.580117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.580117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.580117 (E_RNA) where: Base-Base interactions energy: -474.707 where: short stacking energy: -221.326 Base-Backbone interact. energy: -0.874 local terms energy: -246.999515 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -667.095397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.095397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.095397 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -187.585 Base-Backbone interact. energy: 0.959 local terms energy: -240.232991 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -634.710992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.710992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.710992 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -184.291 Base-Backbone interact. energy: 0.040 local terms energy: -219.388597 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -49.658 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -601.160263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.160263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160263 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -193.449 Base-Backbone interact. energy: -1.658 local terms energy: -186.218885 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -514.052266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.052266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052266 (E_RNA) where: Base-Base interactions energy: -338.814 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.046 local terms energy: -175.192981 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -348.846886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.846886 (E_RNA) where: Base-Base interactions energy: -204.933 where: short stacking energy: -126.576 Base-Backbone interact. energy: 0.153 local terms energy: -144.067221 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -201.160103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.160103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.160103 (E_RNA) where: Base-Base interactions energy: -72.645 where: short stacking energy: -56.128 Base-Backbone interact. energy: 0.520 local terms energy: -129.035341 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: 7.769 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -858.303905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.303905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.303905 (E_RNA) where: Base-Base interactions energy: -592.912 where: short stacking energy: -256.961 Base-Backbone interact. energy: -1.206 local terms energy: -264.186566 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -77.856 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: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -808.684545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.684545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.684545 (E_RNA) where: Base-Base interactions energy: -559.288 where: short stacking energy: -235.762 Base-Backbone interact. energy: 0.264 local terms energy: -249.659950 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -67.160 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -768.397665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.397665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.397665 (E_RNA) where: Base-Base interactions energy: -527.906 where: short stacking energy: -233.263 Base-Backbone interact. energy: -0.544 local terms energy: -239.946853 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -717.991554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.991554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.991554 (E_RNA) where: Base-Base interactions energy: -482.401 where: short stacking energy: -213.947 Base-Backbone interact. energy: -0.594 local terms energy: -234.996339 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -685.394514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.394514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.394514 (E_RNA) where: Base-Base interactions energy: -470.078 where: short stacking energy: -203.339 Base-Backbone interact. energy: -1.357 local terms energy: -213.959105 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -636.714999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.714999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.714999 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -176.534 Base-Backbone interact. energy: -2.095 local terms energy: -212.613395 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -39.152 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: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -580.492334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492334 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -171.006 Base-Backbone interact. energy: 1.893 local terms energy: -203.663215 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -40.463 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -559.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948963 (E_RNA) where: Base-Base interactions energy: -366.736 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.674 local terms energy: -192.539795 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -27.615 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -432.281234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.281234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.281234 (E_RNA) where: Base-Base interactions energy: -268.941 where: short stacking energy: -120.391 Base-Backbone interact. energy: -2.495 local terms energy: -160.845251 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -220.466075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.466075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.466075 (E_RNA) where: Base-Base interactions energy: -84.765 where: short stacking energy: -62.366 Base-Backbone interact. energy: -1.522 local terms energy: -134.179013 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -867.285523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.285523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.285523 (E_RNA) where: Base-Base interactions energy: -593.727 where: short stacking energy: -259.253 Base-Backbone interact. energy: -0.713 local terms energy: -272.845582 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -80.144 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -801.972024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.972024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.972024 (E_RNA) where: Base-Base interactions energy: -542.582 where: short stacking energy: -235.744 Base-Backbone interact. energy: -1.613 local terms energy: -257.777114 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -69.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -766.263981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.263981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.263981 (E_RNA) where: Base-Base interactions energy: -521.943 where: short stacking energy: -222.688 Base-Backbone interact. energy: -1.506 local terms energy: -242.815366 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -751.517177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.517177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.517177 (E_RNA) where: Base-Base interactions energy: -522.823 where: short stacking energy: -219.202 Base-Backbone interact. energy: -2.660 local terms energy: -226.033219 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -696.527437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.527437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.527437 (E_RNA) where: Base-Base interactions energy: -469.125 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.260 local terms energy: -227.142429 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -653.371624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.371624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.371624 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.693 local terms energy: -217.340161 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -611.669820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669820 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -184.933 Base-Backbone interact. energy: -1.392 local terms energy: -180.578985 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -41.003 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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -568.098476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098476 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -173.489 Base-Backbone interact. energy: 1.628 local terms energy: -191.108853 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -452.159278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.159278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.159278 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -124.552 Base-Backbone interact. energy: -1.203 local terms energy: -185.045448 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -22.520 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: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -255.467515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.467515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.467515 (E_RNA) where: Base-Base interactions energy: -118.110 where: short stacking energy: -75.305 Base-Backbone interact. energy: -1.369 local terms energy: -135.988247 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -864.961165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.961165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.961165 (E_RNA) where: Base-Base interactions energy: -593.797 where: short stacking energy: -254.961 Base-Backbone interact. energy: -1.615 local terms energy: -269.548525 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -73.963 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: 82 Temperature: 0.950000 Total energy: -827.147796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.147796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.147796 (E_RNA) where: Base-Base interactions energy: -566.050 where: short stacking energy: -244.851 Base-Backbone interact. energy: -1.854 local terms energy: -259.243713 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -772.969905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.969905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.969905 (E_RNA) where: Base-Base interactions energy: -532.125 where: short stacking energy: -222.025 Base-Backbone interact. energy: -1.328 local terms energy: -239.516774 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -738.691981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.691981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.691981 (E_RNA) where: Base-Base interactions energy: -519.237 where: short stacking energy: -223.852 Base-Backbone interact. energy: -0.739 local terms energy: -218.716655 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -690.405746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.405746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.405746 (E_RNA) where: Base-Base interactions energy: -477.455 where: short stacking energy: -211.365 Base-Backbone interact. energy: -0.237 local terms energy: -212.713962 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -57.744 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -651.023544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.023544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.023544 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -199.381 Base-Backbone interact. energy: -0.087 local terms energy: -220.631437 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -598.746878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.746878 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.966 local terms energy: -204.094285 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -535.531719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.531719 (E_RNA) where: Base-Base interactions energy: -348.219 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.861 local terms energy: -186.451484 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -40.621 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -453.211171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.211171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.211171 (E_RNA) where: Base-Base interactions energy: -274.376 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.755 local terms energy: -178.080394 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -21.298 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -230.647548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.647548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.647548 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.966 local terms energy: -138.863061 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -851.763154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.763154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.763154 (E_RNA) where: Base-Base interactions energy: -599.107 where: short stacking energy: -259.089 Base-Backbone interact. energy: 1.103 local terms energy: -253.759176 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -829.609810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.609810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.609810 (E_RNA) where: Base-Base interactions energy: -577.979 where: short stacking energy: -242.768 Base-Backbone interact. energy: -1.500 local terms energy: -250.130507 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -71.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -769.574649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.574649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.574649 (E_RNA) where: Base-Base interactions energy: -517.810 where: short stacking energy: -228.411 Base-Backbone interact. energy: -0.533 local terms energy: -251.231247 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -718.569294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.569294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.569294 (E_RNA) where: Base-Base interactions energy: -488.160 where: short stacking energy: -217.775 Base-Backbone interact. energy: -0.367 local terms energy: -230.042837 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -56.111 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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -700.074479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.074479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.074479 (E_RNA) where: Base-Base interactions energy: -489.860 where: short stacking energy: -197.891 Base-Backbone interact. energy: -0.870 local terms energy: -209.345099 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -660.647288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.647288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.647288 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -199.478 Base-Backbone interact. energy: -0.491 local terms energy: -216.586856 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -590.248337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248337 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -189.392 Base-Backbone interact. energy: 2.859 local terms energy: -190.724964 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -527.002369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.002369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.002369 (E_RNA) where: Base-Base interactions energy: -348.866 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.205 local terms energy: -177.931621 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -439.500770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.500770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.500770 (E_RNA) where: Base-Base interactions energy: -269.490 where: short stacking energy: -142.399 Base-Backbone interact. energy: 1.755 local terms energy: -171.765385 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -27.655 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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -216.370165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.370165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.370165 (E_RNA) where: Base-Base interactions energy: -80.399 where: short stacking energy: -74.135 Base-Backbone interact. energy: -1.166 local terms energy: -134.804812 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -851.753779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.753779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.753779 (E_RNA) where: Base-Base interactions energy: -583.496 where: short stacking energy: -252.492 Base-Backbone interact. energy: -1.260 local terms energy: -266.997541 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -819.366438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.366438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.366438 (E_RNA) where: Base-Base interactions energy: -567.129 where: short stacking energy: -234.143 Base-Backbone interact. energy: -1.392 local terms energy: -250.846054 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -772.853732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.853732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.853732 (E_RNA) where: Base-Base interactions energy: -539.416 where: short stacking energy: -238.148 Base-Backbone interact. energy: -1.146 local terms energy: -232.292072 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -65.417 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -725.309260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.309260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.309260 (E_RNA) where: Base-Base interactions energy: -496.846 where: short stacking energy: -222.524 Base-Backbone interact. energy: -2.405 local terms energy: -226.057933 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -649.505686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.505686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.505686 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -184.340 Base-Backbone interact. energy: -0.888 local terms energy: -200.121251 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -44.020 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -663.251990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.251990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.251990 (E_RNA) where: Base-Base interactions energy: -455.328 where: short stacking energy: -199.791 Base-Backbone interact. energy: -0.177 local terms energy: -207.747504 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -628.351092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.351092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.351092 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -189.193 Base-Backbone interact. energy: 5.897 local terms energy: -205.615627 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -557.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.678103 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.351 local terms energy: -187.065535 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -465.204404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.204404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.204404 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -134.744 Base-Backbone interact. energy: 0.555 local terms energy: -186.279595 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -31.088 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -206.743826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.743826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.743826 (E_RNA) where: Base-Base interactions energy: -75.701 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.428 local terms energy: -130.614321 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -5.423 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: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -839.343784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.343784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.343784 (E_RNA) where: Base-Base interactions energy: -579.832 where: short stacking energy: -240.869 Base-Backbone interact. energy: -2.301 local terms energy: -257.210761 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -775.695772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.695772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.695772 (E_RNA) where: Base-Base interactions energy: -527.618 where: short stacking energy: -228.150 Base-Backbone interact. energy: -1.063 local terms energy: -247.014090 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -823.162899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.162899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.162899 (E_RNA) where: Base-Base interactions energy: -584.371 where: short stacking energy: -259.121 Base-Backbone interact. energy: -0.836 local terms energy: -237.956080 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -75.854 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -732.933681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.933681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.933681 (E_RNA) where: Base-Base interactions energy: -501.921 where: short stacking energy: -224.234 Base-Backbone interact. energy: 0.092 local terms energy: -231.105043 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -686.731627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.731627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.731627 (E_RNA) where: Base-Base interactions energy: -450.311 where: short stacking energy: -213.828 Base-Backbone interact. energy: 2.917 local terms energy: -239.336996 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -655.948650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.948650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.948650 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -194.923 Base-Backbone interact. energy: -0.371 local terms energy: -220.377097 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -55.225 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -636.681967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.681967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.681967 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -185.659 Base-Backbone interact. energy: -0.063 local terms energy: -205.309922 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -500.044249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.044249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.044249 (E_RNA) where: Base-Base interactions energy: -315.325 where: short stacking energy: -147.764 Base-Backbone interact. energy: 3.053 local terms energy: -187.771802 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -493.776236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.776236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.776236 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -126.537 Base-Backbone interact. energy: 1.478 local terms energy: -176.015130 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -219.444136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.444136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444136 (E_RNA) where: Base-Base interactions energy: -79.081 where: short stacking energy: -74.777 Base-Backbone interact. energy: -0.045 local terms energy: -140.317972 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: 8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -804.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.920215 (E_RNA) where: Base-Base interactions energy: -554.045 where: short stacking energy: -244.566 Base-Backbone interact. energy: -0.036 local terms energy: -250.839350 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -849.149699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.149699 (E_RNA) where: Base-Base interactions energy: -595.004 where: short stacking energy: -252.788 Base-Backbone interact. energy: -2.362 local terms energy: -251.783136 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -828.802257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.802257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.802257 (E_RNA) where: Base-Base interactions energy: -580.379 where: short stacking energy: -261.295 Base-Backbone interact. energy: -0.434 local terms energy: -247.988638 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -74.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -720.668995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.668995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.668995 (E_RNA) where: Base-Base interactions energy: -504.462 where: short stacking energy: -218.091 Base-Backbone interact. energy: -0.661 local terms energy: -215.546052 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -672.265280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.265280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.265280 (E_RNA) where: Base-Base interactions energy: -454.675 where: short stacking energy: -202.558 Base-Backbone interact. energy: -0.490 local terms energy: -217.100320 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -652.327562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.327562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.327562 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -212.211 Base-Backbone interact. energy: -0.363 local terms energy: -203.602009 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -55.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -636.510592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.510592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.510592 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -193.148 Base-Backbone interact. energy: -0.176 local terms energy: -201.334881 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -507.748150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748150 (E_RNA) where: Base-Base interactions energy: -317.109 where: short stacking energy: -132.977 Base-Backbone interact. energy: -1.074 local terms energy: -189.564844 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -528.240017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.240017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240017 (E_RNA) where: Base-Base interactions energy: -339.757 where: short stacking energy: -136.373 Base-Backbone interact. energy: -0.976 local terms energy: -187.507442 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -38.888 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -216.723855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.723855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.723855 (E_RNA) where: Base-Base interactions energy: -81.126 where: short stacking energy: -67.732 Base-Backbone interact. energy: -0.837 local terms energy: -134.760281 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: 5.208 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: 87 Temperature: 0.900000 Total energy: -826.608925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.608925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.608925 (E_RNA) where: Base-Base interactions energy: -564.337 where: short stacking energy: -247.938 Base-Backbone interact. energy: -0.168 local terms energy: -262.104063 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -69.175 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: 87 Temperature: 0.950000 Total energy: -841.670165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.670165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.670165 (E_RNA) where: Base-Base interactions energy: -578.834 where: short stacking energy: -257.801 Base-Backbone interact. energy: -1.275 local terms energy: -261.561794 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -806.457832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.457832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.457832 (E_RNA) where: Base-Base interactions energy: -572.621 where: short stacking energy: -253.649 Base-Backbone interact. energy: -1.196 local terms energy: -232.640335 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -735.503378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.503378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.503378 (E_RNA) where: Base-Base interactions energy: -513.856 where: short stacking energy: -232.767 Base-Backbone interact. energy: -1.812 local terms energy: -219.835247 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -58.432 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -673.938596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.938596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.938596 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -211.865 Base-Backbone interact. energy: 1.709 local terms energy: -237.686934 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -62.895 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: 87 Temperature: 1.150000 Total energy: -658.554692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.554692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.554692 (E_RNA) where: Base-Base interactions energy: -448.043 where: short stacking energy: -208.755 Base-Backbone interact. energy: -0.231 local terms energy: -210.279951 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -49.389 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -597.407992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407992 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -160.523 Base-Backbone interact. energy: -1.895 local terms energy: -191.861517 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -520.477834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.477834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.477834 (E_RNA) where: Base-Base interactions energy: -346.161 where: short stacking energy: -139.249 Base-Backbone interact. energy: 2.893 local terms energy: -177.210219 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -25.014 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -556.617158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.617158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.617158 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -153.392 Base-Backbone interact. energy: -3.525 local terms energy: -170.107915 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -205.157044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.157044 (E_RNA) where: Base-Base interactions energy: -83.514 where: short stacking energy: -61.539 Base-Backbone interact. energy: -1.640 local terms energy: -120.002669 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: 9.806 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -862.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.308246 (E_RNA) where: Base-Base interactions energy: -598.258 where: short stacking energy: -259.076 Base-Backbone interact. energy: -0.414 local terms energy: -263.636412 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -73.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -806.040346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.040346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.040346 (E_RNA) where: Base-Base interactions energy: -548.795 where: short stacking energy: -226.785 Base-Backbone interact. energy: -0.142 local terms energy: -257.103291 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -760.961059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.961059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.961059 (E_RNA) where: Base-Base interactions energy: -514.875 where: short stacking energy: -231.525 Base-Backbone interact. energy: -0.689 local terms energy: -245.396989 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -782.173927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.173927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.173927 (E_RNA) where: Base-Base interactions energy: -534.794 where: short stacking energy: -225.690 Base-Backbone interact. energy: -0.238 local terms energy: -247.141491 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -68.959 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -655.427536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.427536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.427536 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -210.156 Base-Backbone interact. energy: -0.197 local terms energy: -226.095046 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -57.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -646.985743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.985743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.985743 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -215.532 Base-Backbone interact. energy: -0.450 local terms energy: -203.864280 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -610.392863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.392863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.392863 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -182.935 Base-Backbone interact. energy: 0.261 local terms energy: -181.417830 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -543.275539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.275539 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -152.605 Base-Backbone interact. energy: 0.428 local terms energy: -160.804455 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -29.617 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -512.784061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.784061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.784061 (E_RNA) where: Base-Base interactions energy: -350.545 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.332 local terms energy: -161.907196 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -203.787907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.787907 (E_RNA) where: Base-Base interactions energy: -84.224 where: short stacking energy: -67.670 Base-Backbone interact. energy: 1.876 local terms energy: -121.440153 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.779 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -840.455371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.455371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.455371 (E_RNA) where: Base-Base interactions energy: -569.587 where: short stacking energy: -251.801 Base-Backbone interact. energy: -1.684 local terms energy: -269.184603 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -73.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -778.072702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.072702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.072702 (E_RNA) where: Base-Base interactions energy: -527.939 where: short stacking energy: -239.791 Base-Backbone interact. energy: -0.858 local terms energy: -249.275998 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -743.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.334654 (E_RNA) where: Base-Base interactions energy: -506.399 where: short stacking energy: -236.497 Base-Backbone interact. energy: -1.332 local terms energy: -235.603260 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -798.177246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.177246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.177246 (E_RNA) where: Base-Base interactions energy: -548.601 where: short stacking energy: -234.151 Base-Backbone interact. energy: -0.793 local terms energy: -248.783181 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -662.363543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.363543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.363543 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -207.064 Base-Backbone interact. energy: -0.920 local terms energy: -224.932291 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -657.270065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.270065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.270065 (E_RNA) where: Base-Base interactions energy: -462.460 where: short stacking energy: -200.575 Base-Backbone interact. energy: -1.047 local terms energy: -193.763306 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -43.687 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -613.430223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.430223 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -179.391 Base-Backbone interact. energy: -0.846 local terms energy: -208.235115 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -554.953991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953991 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -158.559 Base-Backbone interact. energy: -1.558 local terms energy: -171.647882 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -481.170777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.170777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170777 (E_RNA) where: Base-Base interactions energy: -321.953 where: short stacking energy: -146.176 Base-Backbone interact. energy: 0.584 local terms energy: -159.801527 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -215.548618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.548618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.548618 (E_RNA) where: Base-Base interactions energy: -95.641 where: short stacking energy: -69.403 Base-Backbone interact. energy: 0.714 local terms energy: -120.621205 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: 4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -855.401785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.401785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.401785 (E_RNA) where: Base-Base interactions energy: -592.265 where: short stacking energy: -238.815 Base-Backbone interact. energy: -0.308 local terms energy: -262.829004 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -772.331978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.331978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.331978 (E_RNA) where: Base-Base interactions energy: -520.672 where: short stacking energy: -229.010 Base-Backbone interact. energy: -0.329 local terms energy: -251.331446 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -816.674284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.674284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.674284 (E_RNA) where: Base-Base interactions energy: -568.363 where: short stacking energy: -241.341 Base-Backbone interact. energy: -0.530 local terms energy: -247.781938 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -728.159337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.159337 (E_RNA) where: Base-Base interactions energy: -498.885 where: short stacking energy: -214.875 Base-Backbone interact. energy: -0.500 local terms energy: -228.774327 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -57.286 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -681.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.567346 (E_RNA) where: Base-Base interactions energy: -473.039 where: short stacking energy: -199.489 Base-Backbone interact. energy: -0.647 local terms energy: -207.881398 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -633.035889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.035889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.035889 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -175.497 Base-Backbone interact. energy: -1.471 local terms energy: -215.401510 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -45.397 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: 90 Temperature: 1.200000 Total energy: -631.652763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.652763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.652763 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -199.659 Base-Backbone interact. energy: -0.271 local terms energy: -192.200608 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -49.806 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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -548.114271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114271 (E_RNA) where: Base-Base interactions energy: -353.908 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.379 local terms energy: -193.827262 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -499.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155822 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.612 local terms energy: -164.934786 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -224.354072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.354072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.354072 (E_RNA) where: Base-Base interactions energy: -89.310 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.844 local terms energy: -134.199827 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: 10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -846.986369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.986369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.986369 (E_RNA) where: Base-Base interactions energy: -582.644 where: short stacking energy: -236.424 Base-Backbone interact. energy: -0.817 local terms energy: -263.525412 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -807.031377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.031377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.031377 (E_RNA) where: Base-Base interactions energy: -560.277 where: short stacking energy: -240.133 Base-Backbone interact. energy: 0.031 local terms energy: -246.785556 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -774.806883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.806883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.806883 (E_RNA) where: Base-Base interactions energy: -530.941 where: short stacking energy: -224.403 Base-Backbone interact. energy: -0.788 local terms energy: -243.077596 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -731.365397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.365397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.365397 (E_RNA) where: Base-Base interactions energy: -498.226 where: short stacking energy: -219.998 Base-Backbone interact. energy: -0.422 local terms energy: -232.717641 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -50.983 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: 91 Temperature: 1.100000 Total energy: -686.052933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.052933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.052933 (E_RNA) where: Base-Base interactions energy: -452.013 where: short stacking energy: -195.715 Base-Backbone interact. energy: -0.960 local terms energy: -233.079604 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -615.830803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.830803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.830803 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.523 local terms energy: -218.730959 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -45.029 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -611.082115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.082115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.082115 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -189.953 Base-Backbone interact. energy: -0.572 local terms energy: -215.183452 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -545.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692745 (E_RNA) where: Base-Base interactions energy: -375.750 where: short stacking energy: -175.862 Base-Backbone interact. energy: 0.942 local terms energy: -170.884592 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -517.926201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.926201 (E_RNA) where: Base-Base interactions energy: -336.850 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.004 local terms energy: -181.072193 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -30.464 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: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -215.219818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.219818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.219818 (E_RNA) where: Base-Base interactions energy: -76.110 where: short stacking energy: -71.639 Base-Backbone interact. energy: -2.113 local terms energy: -136.996542 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -842.529131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.529131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.529131 (E_RNA) where: Base-Base interactions energy: -586.675 where: short stacking energy: -248.733 Base-Backbone interact. energy: -0.533 local terms energy: -255.321900 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -71.852 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: 92 Temperature: 0.950000 Total energy: -813.409059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.409059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.409059 (E_RNA) where: Base-Base interactions energy: -557.201 where: short stacking energy: -236.494 Base-Backbone interact. energy: -1.164 local terms energy: -255.044329 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -70.749 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: 92 Temperature: 1.000000 Total energy: -777.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.046797 (E_RNA) where: Base-Base interactions energy: -546.633 where: short stacking energy: -233.970 Base-Backbone interact. energy: 0.326 local terms energy: -230.739642 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -715.099208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.099208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.099208 (E_RNA) where: Base-Base interactions energy: -483.495 where: short stacking energy: -213.025 Base-Backbone interact. energy: -0.008 local terms energy: -231.595795 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -692.277350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.277350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.277350 (E_RNA) where: Base-Base interactions energy: -459.477 where: short stacking energy: -197.603 Base-Backbone interact. energy: -0.532 local terms energy: -232.268596 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -640.094901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.094901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.094901 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -179.196 Base-Backbone interact. energy: -0.924 local terms energy: -217.154780 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -47.886 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -589.560217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560217 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.631 local terms energy: -212.400790 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -546.428598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.428598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.428598 (E_RNA) where: Base-Base interactions energy: -373.301 where: short stacking energy: -176.572 Base-Backbone interact. energy: 0.790 local terms energy: -173.917280 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -37.002 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -562.114941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.114941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114941 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.701 local terms energy: -170.302191 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -31.682 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -209.107820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.107820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.107820 (E_RNA) where: Base-Base interactions energy: -73.650 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.804 local terms energy: -134.653977 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: 12.615 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: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -848.290355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.290355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.290355 (E_RNA) where: Base-Base interactions energy: -581.549 where: short stacking energy: -256.094 Base-Backbone interact. energy: -0.305 local terms energy: -266.436623 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -72.596 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: 93 Temperature: 0.950000 Total energy: -799.854104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.854104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.854104 (E_RNA) where: Base-Base interactions energy: -565.803 where: short stacking energy: -221.330 Base-Backbone interact. energy: -1.414 local terms energy: -232.637902 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -764.702500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.702500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.702500 (E_RNA) where: Base-Base interactions energy: -532.118 where: short stacking energy: -217.175 Base-Backbone interact. energy: 0.711 local terms energy: -233.295647 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -62.149 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -704.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.599888 (E_RNA) where: Base-Base interactions energy: -478.591 where: short stacking energy: -215.127 Base-Backbone interact. energy: -0.058 local terms energy: -225.950724 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -701.812727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.812727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.812727 (E_RNA) where: Base-Base interactions energy: -475.354 where: short stacking energy: -219.895 Base-Backbone interact. energy: -0.320 local terms energy: -226.139498 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -613.159245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.159245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.159245 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -186.306 Base-Backbone interact. energy: -0.481 local terms energy: -214.875523 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -642.437929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.437929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.437929 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -189.681 Base-Backbone interact. energy: -0.734 local terms energy: -205.757838 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -44.171 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: 93 Temperature: 1.250000 Total energy: -568.854528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854528 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -160.609 Base-Backbone interact. energy: 0.313 local terms energy: -183.445680 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -486.990990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.990990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990990 (E_RNA) where: Base-Base interactions energy: -310.599 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.395 local terms energy: -175.997223 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -209.650547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.650547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.650547 (E_RNA) where: Base-Base interactions energy: -67.541 where: short stacking energy: -64.240 Base-Backbone interact. energy: -1.508 local terms energy: -140.602203 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.079 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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -840.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.956304 (E_RNA) where: Base-Base interactions energy: -583.209 where: short stacking energy: -233.420 Base-Backbone interact. energy: 1.963 local terms energy: -259.710370 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -822.934334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.934334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.934334 (E_RNA) where: Base-Base interactions energy: -571.280 where: short stacking energy: -251.511 Base-Backbone interact. energy: -0.925 local terms energy: -250.729001 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -69.067 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -794.652969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.652969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.652969 (E_RNA) where: Base-Base interactions energy: -545.323 where: short stacking energy: -222.349 Base-Backbone interact. energy: -1.726 local terms energy: -247.603566 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -61.958 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -748.402034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.402034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.402034 (E_RNA) where: Base-Base interactions energy: -503.362 where: short stacking energy: -226.404 Base-Backbone interact. energy: -1.781 local terms energy: -243.259280 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -708.226362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.226362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.226362 (E_RNA) where: Base-Base interactions energy: -478.050 where: short stacking energy: -226.031 Base-Backbone interact. energy: -1.052 local terms energy: -229.123807 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -630.247494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.247494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.247494 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -189.535 Base-Backbone interact. energy: 0.427 local terms energy: -206.978598 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -53.778 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: 94 Temperature: 1.200000 Total energy: -637.350433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.350433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.350433 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -196.412 Base-Backbone interact. energy: -1.795 local terms energy: -203.083451 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -599.530525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530525 (E_RNA) where: Base-Base interactions energy: -391.823 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.531 local terms energy: -207.176876 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -44.187 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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -489.378275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.378275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378275 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.851 local terms energy: -151.907894 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -217.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.053570 (E_RNA) where: Base-Base interactions energy: -83.829 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.869 local terms energy: -132.355417 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: 5.401 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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -839.600408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.600408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.600408 (E_RNA) where: Base-Base interactions energy: -588.167 where: short stacking energy: -250.544 Base-Backbone interact. energy: 0.922 local terms energy: -252.356208 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -70.247 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -837.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.982511 (E_RNA) where: Base-Base interactions energy: -574.825 where: short stacking energy: -247.540 Base-Backbone interact. energy: -0.529 local terms energy: -262.629002 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -72.871 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: 95 Temperature: 1.000000 Total energy: -760.576753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.576753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.576753 (E_RNA) where: Base-Base interactions energy: -501.958 where: short stacking energy: -216.039 Base-Backbone interact. energy: 0.110 local terms energy: -258.728146 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -68.097 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -731.148835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.148835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148835 (E_RNA) where: Base-Base interactions energy: -492.660 where: short stacking energy: -225.985 Base-Backbone interact. energy: -1.431 local terms energy: -237.057793 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -706.523316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.523316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.523316 (E_RNA) where: Base-Base interactions energy: -474.386 where: short stacking energy: -215.318 Base-Backbone interact. energy: 0.853 local terms energy: -232.990654 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -634.401872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.401872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.401872 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -196.662 Base-Backbone interact. energy: -3.131 local terms energy: -203.453591 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -583.655185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655185 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.823 local terms energy: -190.843627 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -36.583 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -582.283370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283370 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.896 local terms energy: -198.871597 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -37.947 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: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -492.401610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.401610 (E_RNA) where: Base-Base interactions energy: -304.802 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.940 local terms energy: -186.659672 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -28.548 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: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -225.877451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.877451 (E_RNA) where: Base-Base interactions energy: -102.617 where: short stacking energy: -70.190 Base-Backbone interact. energy: -0.416 local terms energy: -122.844056 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -849.863344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.863344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.863344 (E_RNA) where: Base-Base interactions energy: -595.687 where: short stacking energy: -255.294 Base-Backbone interact. energy: -1.337 local terms energy: -252.839492 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -808.320745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.320745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.320745 (E_RNA) where: Base-Base interactions energy: -559.012 where: short stacking energy: -236.764 Base-Backbone interact. energy: -1.569 local terms energy: -247.739269 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -762.539246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.539246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.539246 (E_RNA) where: Base-Base interactions energy: -510.740 where: short stacking energy: -242.055 Base-Backbone interact. energy: -1.016 local terms energy: -250.783235 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -739.668689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.668689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.668689 (E_RNA) where: Base-Base interactions energy: -511.045 where: short stacking energy: -210.067 Base-Backbone interact. energy: -0.505 local terms energy: -228.118672 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -717.183897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.183897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.183897 (E_RNA) where: Base-Base interactions energy: -496.580 where: short stacking energy: -221.733 Base-Backbone interact. energy: -1.172 local terms energy: -219.431896 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -664.047175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.047175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.047175 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -198.489 Base-Backbone interact. energy: -1.426 local terms energy: -195.389994 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -624.602625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.602625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.602625 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -185.844 Base-Backbone interact. energy: -2.527 local terms energy: -202.328226 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -46.520 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -585.674515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674515 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -184.769 Base-Backbone interact. energy: 0.705 local terms energy: -178.004679 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -40.871 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -503.842797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842797 (E_RNA) where: Base-Base interactions energy: -347.132 where: short stacking energy: -168.075 Base-Backbone interact. energy: -1.094 local terms energy: -155.616915 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -32.959 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -215.111055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.111055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.111055 (E_RNA) where: Base-Base interactions energy: -87.391 where: short stacking energy: -79.813 Base-Backbone interact. energy: -1.123 local terms energy: -126.597715 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: 3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -849.418201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.418201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.418201 (E_RNA) where: Base-Base interactions energy: -590.945 where: short stacking energy: -239.094 Base-Backbone interact. energy: -1.220 local terms energy: -257.253839 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -69.542 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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -802.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.576556 (E_RNA) where: Base-Base interactions energy: -554.757 where: short stacking energy: -240.495 Base-Backbone interact. energy: -0.362 local terms energy: -247.457363 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -738.781858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.781858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.781858 (E_RNA) where: Base-Base interactions energy: -505.133 where: short stacking energy: -233.707 Base-Backbone interact. energy: -1.314 local terms energy: -232.333908 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -719.353787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.353787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.353787 (E_RNA) where: Base-Base interactions energy: -492.089 where: short stacking energy: -208.797 Base-Backbone interact. energy: -1.113 local terms energy: -226.151127 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -60.077 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -648.506142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.506142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.506142 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -189.050 Base-Backbone interact. energy: -1.301 local terms energy: -218.783205 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -639.658173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.658173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.658173 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -199.650 Base-Backbone interact. energy: -1.214 local terms energy: -201.301379 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -44.751 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -633.960923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.960923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.960923 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.501 local terms energy: -200.914977 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -39.834 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -525.259391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259391 (E_RNA) where: Base-Base interactions energy: -328.059 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.704 local terms energy: -196.496316 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -485.167251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.167251 (E_RNA) where: Base-Base interactions energy: -316.340 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.516 local terms energy: -168.310764 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -246.368574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.368574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.368574 (E_RNA) where: Base-Base interactions energy: -110.150 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.419 local terms energy: -135.799343 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -858.905947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.905947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.905947 (E_RNA) where: Base-Base interactions energy: -599.004 where: short stacking energy: -254.511 Base-Backbone interact. energy: -2.045 local terms energy: -257.857434 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -820.823135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.823135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.823135 (E_RNA) where: Base-Base interactions energy: -561.743 where: short stacking energy: -235.715 Base-Backbone interact. energy: 4.682 local terms energy: -263.762746 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -753.574154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.574154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.574154 (E_RNA) where: Base-Base interactions energy: -508.829 where: short stacking energy: -215.298 Base-Backbone interact. energy: -0.870 local terms energy: -243.875137 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -745.622742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.622742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.622742 (E_RNA) where: Base-Base interactions energy: -512.029 where: short stacking energy: -217.963 Base-Backbone interact. energy: -1.364 local terms energy: -232.229185 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -62.292 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: 98 Temperature: 1.100000 Total energy: -663.471336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.471336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.471336 (E_RNA) where: Base-Base interactions energy: -456.770 where: short stacking energy: -196.298 Base-Backbone interact. energy: 0.300 local terms energy: -207.001940 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -659.112456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.112456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.112456 (E_RNA) where: Base-Base interactions energy: -451.314 where: short stacking energy: -198.129 Base-Backbone interact. energy: 1.064 local terms energy: -208.863058 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -48.581 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -634.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.878887 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -187.945 Base-Backbone interact. energy: -0.914 local terms energy: -189.223921 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -527.013432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013432 (E_RNA) where: Base-Base interactions energy: -326.692 where: short stacking energy: -147.110 Base-Backbone interact. energy: 2.164 local terms energy: -202.485725 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -516.019148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.019148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.019148 (E_RNA) where: Base-Base interactions energy: -319.114 where: short stacking energy: -133.986 Base-Backbone interact. energy: -1.358 local terms energy: -195.547264 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -32.071 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -229.468377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.468377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.468377 (E_RNA) where: Base-Base interactions energy: -92.319 where: short stacking energy: -67.699 Base-Backbone interact. energy: 0.762 local terms energy: -137.910964 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -24.387 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -861.956642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.956642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.956642 (E_RNA) where: Base-Base interactions energy: -597.771 where: short stacking energy: -256.216 Base-Backbone interact. energy: -1.309 local terms energy: -262.877076 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -72.696 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: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -818.278418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.278418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.278418 (E_RNA) where: Base-Base interactions energy: -561.613 where: short stacking energy: -243.384 Base-Backbone interact. energy: -0.021 local terms energy: -256.644738 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -734.370346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.370346 (E_RNA) where: Base-Base interactions energy: -499.404 where: short stacking energy: -230.905 Base-Backbone interact. energy: -0.373 local terms energy: -234.593417 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -60.311 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: 99 Temperature: 1.050000 Total energy: -725.248728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.248728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.248728 (E_RNA) where: Base-Base interactions energy: -499.489 where: short stacking energy: -212.727 Base-Backbone interact. energy: 0.138 local terms energy: -225.897322 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -674.469252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.469252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.469252 (E_RNA) where: Base-Base interactions energy: -459.462 where: short stacking energy: -181.469 Base-Backbone interact. energy: 0.946 local terms energy: -215.953453 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -650.031043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.031043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.031043 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -193.566 Base-Backbone interact. energy: -0.735 local terms energy: -214.378028 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -590.521662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521662 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -156.499 Base-Backbone interact. energy: 0.864 local terms energy: -202.740118 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -546.777598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777598 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.992 local terms energy: -200.339032 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -514.651929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.651929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.651929 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -157.951 Base-Backbone interact. energy: 0.344 local terms energy: -160.065916 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -230.952700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.952700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.952700 (E_RNA) where: Base-Base interactions energy: -85.092 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.613 local terms energy: -145.247993 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -11.379 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -849.476124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.476124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.476124 (E_RNA) where: Base-Base interactions energy: -584.193 where: short stacking energy: -243.699 Base-Backbone interact. energy: -1.162 local terms energy: -264.120966 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -816.283619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.283619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.283619 (E_RNA) where: Base-Base interactions energy: -579.153 where: short stacking energy: -242.583 Base-Backbone interact. energy: -0.507 local terms energy: -236.623029 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -727.476451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.476451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.476451 (E_RNA) where: Base-Base interactions energy: -486.833 where: short stacking energy: -214.411 Base-Backbone interact. energy: 2.558 local terms energy: -243.201215 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -54.275 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -746.597966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.597966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.597966 (E_RNA) where: Base-Base interactions energy: -510.448 where: short stacking energy: -213.614 Base-Backbone interact. energy: -0.288 local terms energy: -235.861230 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -650.642275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.642275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.642275 (E_RNA) where: Base-Base interactions energy: -448.709 where: short stacking energy: -208.963 Base-Backbone interact. energy: 1.708 local terms energy: -203.641472 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -46.730 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -619.617275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.617275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.617275 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -183.240 Base-Backbone interact. energy: 0.118 local terms energy: -205.408952 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -560.392904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392904 (E_RNA) where: Base-Base interactions energy: -364.851 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.058 local terms energy: -195.483907 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -563.358127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358127 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.294 local terms energy: -186.610206 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -39.960 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -484.010024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010024 (E_RNA) where: Base-Base interactions energy: -318.477 where: short stacking energy: -133.929 Base-Backbone interact. energy: -1.237 local terms energy: -164.296632 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -201.179756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.179756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.179756 (E_RNA) where: Base-Base interactions energy: -61.979 where: short stacking energy: -51.974 Base-Backbone interact. energy: -0.730 local terms energy: -138.471138 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: 5.980 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -870.755914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.755914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.755914 (E_RNA) where: Base-Base interactions energy: -602.676 where: short stacking energy: -254.317 Base-Backbone interact. energy: -1.906 local terms energy: -266.173860 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -71.934 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -818.758829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.758829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.758829 (E_RNA) where: Base-Base interactions energy: -579.880 where: short stacking energy: -240.683 Base-Backbone interact. energy: 0.021 local terms energy: -238.900113 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -743.333256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.333256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.333256 (E_RNA) where: Base-Base interactions energy: -492.037 where: short stacking energy: -218.841 Base-Backbone interact. energy: -0.011 local terms energy: -251.285544 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -57.078 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: 101 Temperature: 1.050000 Total energy: -747.145375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.145375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.145375 (E_RNA) where: Base-Base interactions energy: -505.047 where: short stacking energy: -230.333 Base-Backbone interact. energy: -0.588 local terms energy: -241.509987 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -640.821852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.821852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.821852 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -191.541 Base-Backbone interact. energy: -1.216 local terms energy: -222.241610 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -592.140353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140353 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -179.920 Base-Backbone interact. energy: -1.178 local terms energy: -185.498729 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -627.980264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.980264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.980264 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -185.347 Base-Backbone interact. energy: -0.586 local terms energy: -200.363644 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -573.418367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.418367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418367 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.634 local terms energy: -188.232673 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -432.051381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.051381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.051381 (E_RNA) where: Base-Base interactions energy: -254.287 where: short stacking energy: -141.611 Base-Backbone interact. energy: 0.615 local terms energy: -178.379432 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -26.677 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: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -277.348826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.348826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.348826 (E_RNA) where: Base-Base interactions energy: -130.721 where: short stacking energy: -74.021 Base-Backbone interact. energy: 0.466 local terms energy: -147.093556 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -862.121554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.121554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.121554 (E_RNA) where: Base-Base interactions energy: -589.635 where: short stacking energy: -243.064 Base-Backbone interact. energy: -1.310 local terms energy: -271.176942 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -75.020 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: 102 Temperature: 0.950000 Total energy: -811.196992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.196992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.196992 (E_RNA) where: Base-Base interactions energy: -558.819 where: short stacking energy: -252.182 Base-Backbone interact. energy: -0.764 local terms energy: -251.614006 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -770.294804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.294804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.294804 (E_RNA) where: Base-Base interactions energy: -525.774 where: short stacking energy: -227.574 Base-Backbone interact. energy: -0.902 local terms energy: -243.618317 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -718.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.692544 (E_RNA) where: Base-Base interactions energy: -493.288 where: short stacking energy: -215.691 Base-Backbone interact. energy: 0.003 local terms energy: -225.407079 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -56.090 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: 102 Temperature: 1.100000 Total energy: -687.095173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.095173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.095173 (E_RNA) where: Base-Base interactions energy: -465.557 where: short stacking energy: -218.326 Base-Backbone interact. energy: -1.211 local terms energy: -220.326941 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -586.529288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529288 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -174.375 Base-Backbone interact. energy: -2.374 local terms energy: -204.727193 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -638.565040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.565040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.565040 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -179.250 Base-Backbone interact. energy: 2.289 local terms energy: -199.534223 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -541.999075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.999075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999075 (E_RNA) where: Base-Base interactions energy: -358.990 where: short stacking energy: -156.297 Base-Backbone interact. energy: 0.287 local terms energy: -183.295989 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -504.486404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.486404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.486404 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.724 local terms energy: -182.240961 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -37.695 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -284.064154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.064154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.064154 (E_RNA) where: Base-Base interactions energy: -145.855 where: short stacking energy: -82.226 Base-Backbone interact. energy: 1.560 local terms energy: -139.769586 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -859.278115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.278115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.278115 (E_RNA) where: Base-Base interactions energy: -588.125 where: short stacking energy: -254.656 Base-Backbone interact. energy: -0.395 local terms energy: -270.758395 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -71.881 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -832.687017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.687017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.687017 (E_RNA) where: Base-Base interactions energy: -585.639 where: short stacking energy: -242.851 Base-Backbone interact. energy: -1.084 local terms energy: -245.963749 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -779.513079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.513079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.513079 (E_RNA) where: Base-Base interactions energy: -546.802 where: short stacking energy: -231.795 Base-Backbone interact. energy: -1.102 local terms energy: -231.609284 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -732.570557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.570557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.570557 (E_RNA) where: Base-Base interactions energy: -504.563 where: short stacking energy: -210.994 Base-Backbone interact. energy: -2.232 local terms energy: -225.775376 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -675.171632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.171632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.171632 (E_RNA) where: Base-Base interactions energy: -465.170 where: short stacking energy: -220.239 Base-Backbone interact. energy: -1.795 local terms energy: -208.206846 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -44.798 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -673.326490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.326490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.326490 (E_RNA) where: Base-Base interactions energy: -473.423 where: short stacking energy: -192.209 Base-Backbone interact. energy: 0.358 local terms energy: -200.261082 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -48.060 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -606.735838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735838 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -178.501 Base-Backbone interact. energy: -2.297 local terms energy: -205.377590 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -498.472668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.472668 (E_RNA) where: Base-Base interactions energy: -329.000 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.164 local terms energy: -169.308814 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -17.500 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -548.299968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.299968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299968 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -165.409 Base-Backbone interact. energy: 2.272 local terms energy: -177.945424 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -242.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.874033 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -68.928 Base-Backbone interact. energy: 0.295 local terms energy: -138.961460 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.532 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -863.641251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.641251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.641251 (E_RNA) where: Base-Base interactions energy: -612.983 where: short stacking energy: -249.031 Base-Backbone interact. energy: -1.295 local terms energy: -249.362869 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -71.967 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -824.513251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.513251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.513251 (E_RNA) where: Base-Base interactions energy: -573.140 where: short stacking energy: -239.596 Base-Backbone interact. energy: 2.473 local terms energy: -253.845841 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -766.371883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.371883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.371883 (E_RNA) where: Base-Base interactions energy: -533.531 where: short stacking energy: -217.037 Base-Backbone interact. energy: -1.370 local terms energy: -231.471486 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -701.942724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.942724 (E_RNA) where: Base-Base interactions energy: -485.646 where: short stacking energy: -198.822 Base-Backbone interact. energy: 0.147 local terms energy: -216.443426 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -715.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.182182 (E_RNA) where: Base-Base interactions energy: -495.927 where: short stacking energy: -210.318 Base-Backbone interact. energy: -4.907 local terms energy: -214.348942 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -671.623593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.623593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.623593 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -201.502 Base-Backbone interact. energy: 1.017 local terms energy: -218.505036 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -560.532512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532512 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.578 local terms energy: -199.385172 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -532.283363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283363 (E_RNA) where: Base-Base interactions energy: -347.785 where: short stacking energy: -158.475 Base-Backbone interact. energy: 0.400 local terms energy: -184.898627 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -537.943777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943777 (E_RNA) where: Base-Base interactions energy: -350.769 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.446 local terms energy: -186.729284 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -212.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.155379 (E_RNA) where: Base-Base interactions energy: -86.349 where: short stacking energy: -75.996 Base-Backbone interact. energy: 4.722 local terms energy: -130.527651 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -852.951665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.951665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.951665 (E_RNA) where: Base-Base interactions energy: -581.848 where: short stacking energy: -255.504 Base-Backbone interact. energy: -0.720 local terms energy: -270.384341 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -800.506192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.506192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.506192 (E_RNA) where: Base-Base interactions energy: -545.950 where: short stacking energy: -229.655 Base-Backbone interact. energy: -1.508 local terms energy: -253.048141 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -66.209 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: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -803.400113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.400113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.400113 (E_RNA) where: Base-Base interactions energy: -558.639 where: short stacking energy: -232.371 Base-Backbone interact. energy: -0.421 local terms energy: -244.340512 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -715.189702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.189702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.189702 (E_RNA) where: Base-Base interactions energy: -502.575 where: short stacking energy: -216.165 Base-Backbone interact. energy: -0.303 local terms energy: -212.312214 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.358 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -725.889417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.889417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.889417 (E_RNA) where: Base-Base interactions energy: -500.961 where: short stacking energy: -212.325 Base-Backbone interact. energy: 0.227 local terms energy: -225.155421 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -56.444 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -677.941239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.941239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.941239 (E_RNA) where: Base-Base interactions energy: -453.978 where: short stacking energy: -206.413 Base-Backbone interact. energy: -2.093 local terms energy: -221.870641 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -587.462248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462248 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -184.666 Base-Backbone interact. energy: 0.442 local terms energy: -189.421558 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -37.886 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -531.955938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.955938 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -146.990 Base-Backbone interact. energy: 0.754 local terms energy: -163.479321 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -33.999 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -508.916650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.916650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.916650 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.803 local terms energy: -155.217355 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -217.670700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.670700 (E_RNA) where: Base-Base interactions energy: -84.225 where: short stacking energy: -69.429 Base-Backbone interact. energy: -0.033 local terms energy: -133.412862 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -859.694536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.694536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.694536 (E_RNA) where: Base-Base interactions energy: -613.001 where: short stacking energy: -248.138 Base-Backbone interact. energy: -1.407 local terms energy: -245.286010 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -812.525822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.525822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.525822 (E_RNA) where: Base-Base interactions energy: -555.847 where: short stacking energy: -235.554 Base-Backbone interact. energy: -0.556 local terms energy: -256.123474 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -739.901899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.901899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.901899 (E_RNA) where: Base-Base interactions energy: -505.319 where: short stacking energy: -216.552 Base-Backbone interact. energy: -1.444 local terms energy: -233.139788 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -744.747476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.747476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.747476 (E_RNA) where: Base-Base interactions energy: -510.023 where: short stacking energy: -220.273 Base-Backbone interact. energy: -0.980 local terms energy: -233.743894 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -66.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -720.959337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.959337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.959337 (E_RNA) where: Base-Base interactions energy: -499.143 where: short stacking energy: -205.804 Base-Backbone interact. energy: 2.041 local terms energy: -223.857293 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -675.098588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.098588 (E_RNA) where: Base-Base interactions energy: -461.720 where: short stacking energy: -217.468 Base-Backbone interact. energy: -0.163 local terms energy: -213.215063 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -577.381194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381194 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -168.084 Base-Backbone interact. energy: -2.010 local terms energy: -197.552933 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -516.829142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.829142 (E_RNA) where: Base-Base interactions energy: -329.868 where: short stacking energy: -140.928 Base-Backbone interact. energy: 1.040 local terms energy: -188.000626 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -471.881991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.881991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.881991 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.450 local terms energy: -180.497015 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -239.634891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.634891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634891 (E_RNA) where: Base-Base interactions energy: -87.329 where: short stacking energy: -78.688 Base-Backbone interact. energy: -1.645 local terms energy: -150.660847 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -846.397021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.397021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.397021 (E_RNA) where: Base-Base interactions energy: -580.671 where: short stacking energy: -252.199 Base-Backbone interact. energy: -0.611 local terms energy: -265.115366 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -75.560 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -769.862309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.862309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.862309 (E_RNA) where: Base-Base interactions energy: -530.040 where: short stacking energy: -237.038 Base-Backbone interact. energy: -1.006 local terms energy: -238.816747 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -57.207 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -780.787517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.787517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.787517 (E_RNA) where: Base-Base interactions energy: -530.800 where: short stacking energy: -230.075 Base-Backbone interact. energy: -5.129 local terms energy: -244.858432 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -718.085744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.085744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.085744 (E_RNA) where: Base-Base interactions energy: -480.718 where: short stacking energy: -207.569 Base-Backbone interact. energy: -0.123 local terms energy: -237.244224 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -740.595701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.595701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.595701 (E_RNA) where: Base-Base interactions energy: -509.396 where: short stacking energy: -207.350 Base-Backbone interact. energy: -1.042 local terms energy: -230.157670 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -58.646 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -665.074666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.074666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.074666 (E_RNA) where: Base-Base interactions energy: -450.676 where: short stacking energy: -207.110 Base-Backbone interact. energy: 1.210 local terms energy: -215.609148 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -589.773138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773138 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -173.467 Base-Backbone interact. energy: 1.826 local terms energy: -199.657450 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -518.320039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.320039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.320039 (E_RNA) where: Base-Base interactions energy: -338.938 where: short stacking energy: -152.913 Base-Backbone interact. energy: -1.519 local terms energy: -177.863129 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -26.537 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -486.088106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.088106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.088106 (E_RNA) where: Base-Base interactions energy: -308.296 where: short stacking energy: -142.551 Base-Backbone interact. energy: 1.285 local terms energy: -179.077456 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -217.536337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.536337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.536337 (E_RNA) where: Base-Base interactions energy: -77.700 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.484 local terms energy: -139.352187 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: 6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -867.411668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.411668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.411668 (E_RNA) where: Base-Base interactions energy: -590.326 where: short stacking energy: -256.991 Base-Backbone interact. energy: -1.136 local terms energy: -275.948833 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -766.671522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.671522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.671522 (E_RNA) where: Base-Base interactions energy: -523.873 where: short stacking energy: -218.482 Base-Backbone interact. energy: 0.071 local terms energy: -242.869139 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -771.556256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.556256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.556256 (E_RNA) where: Base-Base interactions energy: -522.015 where: short stacking energy: -217.954 Base-Backbone interact. energy: -0.665 local terms energy: -248.875648 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -699.836608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.836608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.836608 (E_RNA) where: Base-Base interactions energy: -471.320 where: short stacking energy: -207.443 Base-Backbone interact. energy: -2.157 local terms energy: -226.358892 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -748.128996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.128996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.128996 (E_RNA) where: Base-Base interactions energy: -516.317 where: short stacking energy: -218.357 Base-Backbone interact. energy: -1.838 local terms energy: -229.974375 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -660.435134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.435134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.435134 (E_RNA) where: Base-Base interactions energy: -455.513 where: short stacking energy: -210.735 Base-Backbone interact. energy: -1.146 local terms energy: -203.775737 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -580.289942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289942 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -179.705 Base-Backbone interact. energy: 0.867 local terms energy: -182.636236 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -586.216737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216737 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.628 local terms energy: -202.869584 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -508.203224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.203224 (E_RNA) where: Base-Base interactions energy: -328.133 where: short stacking energy: -153.712 Base-Backbone interact. energy: -1.200 local terms energy: -178.870788 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -220.570560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.570560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.570560 (E_RNA) where: Base-Base interactions energy: -77.578 where: short stacking energy: -66.191 Base-Backbone interact. energy: -1.082 local terms energy: -141.910438 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -868.923467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.923467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.923467 (E_RNA) where: Base-Base interactions energy: -602.605 where: short stacking energy: -251.561 Base-Backbone interact. energy: -0.549 local terms energy: -265.769564 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -796.276311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.276311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.276311 (E_RNA) where: Base-Base interactions energy: -540.620 where: short stacking energy: -229.904 Base-Backbone interact. energy: -2.566 local terms energy: -253.090411 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -779.924527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.924527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.924527 (E_RNA) where: Base-Base interactions energy: -540.285 where: short stacking energy: -250.336 Base-Backbone interact. energy: -0.908 local terms energy: -238.731328 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -62.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -762.788072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.788072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.788072 (E_RNA) where: Base-Base interactions energy: -516.385 where: short stacking energy: -222.006 Base-Backbone interact. energy: -1.105 local terms energy: -245.298003 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -673.243188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.243188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.243188 (E_RNA) where: Base-Base interactions energy: -458.618 where: short stacking energy: -202.489 Base-Backbone interact. energy: -0.927 local terms energy: -213.697653 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -678.995711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.995711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.995711 (E_RNA) where: Base-Base interactions energy: -461.479 where: short stacking energy: -213.758 Base-Backbone interact. energy: -0.330 local terms energy: -217.186050 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -51.263 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -591.230305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230305 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -177.243 Base-Backbone interact. energy: -1.173 local terms energy: -195.628855 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -572.477888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.477888 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -179.260 Base-Backbone interact. energy: 3.863 local terms energy: -185.651673 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -490.292521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.292521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.292521 (E_RNA) where: Base-Base interactions energy: -314.347 where: short stacking energy: -148.895 Base-Backbone interact. energy: 1.518 local terms energy: -177.463449 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -244.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.132674 (E_RNA) where: Base-Base interactions energy: -111.648 where: short stacking energy: -75.184 Base-Backbone interact. energy: 1.380 local terms energy: -133.864557 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -866.708259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.708259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.708259 (E_RNA) where: Base-Base interactions energy: -594.763 where: short stacking energy: -255.478 Base-Backbone interact. energy: -2.137 local terms energy: -269.807983 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -74.598 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -807.139995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.139995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.139995 (E_RNA) where: Base-Base interactions energy: -557.006 where: short stacking energy: -231.925 Base-Backbone interact. energy: -0.276 local terms energy: -249.857351 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -794.880216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.880216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.880216 (E_RNA) where: Base-Base interactions energy: -547.909 where: short stacking energy: -246.684 Base-Backbone interact. energy: -2.013 local terms energy: -244.958237 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -737.943795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.943795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.943795 (E_RNA) where: Base-Base interactions energy: -495.103 where: short stacking energy: -221.259 Base-Backbone interact. energy: -0.555 local terms energy: -242.285914 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -53.037 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -666.907305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.907305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.907305 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -184.844 Base-Backbone interact. energy: -0.990 local terms energy: -229.570545 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -49.707 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -645.448208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.448208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.448208 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -189.279 Base-Backbone interact. energy: -1.488 local terms energy: -221.142816 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -46.437 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -603.842662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.842662 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -177.036 Base-Backbone interact. energy: -1.026 local terms energy: -189.383283 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -36.292 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -562.670763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.670763 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.715 local terms energy: -180.234527 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -431.154618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.154618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.154618 (E_RNA) where: Base-Base interactions energy: -264.626 where: short stacking energy: -127.038 Base-Backbone interact. energy: 1.561 local terms energy: -168.089839 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -216.673302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.673302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.673302 (E_RNA) where: Base-Base interactions energy: -91.937 where: short stacking energy: -48.332 Base-Backbone interact. energy: -1.931 local terms energy: -122.805299 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -860.284118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.284118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.284118 (E_RNA) where: Base-Base interactions energy: -594.504 where: short stacking energy: -255.261 Base-Backbone interact. energy: -0.358 local terms energy: -265.422257 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -814.163647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.163647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.163647 (E_RNA) where: Base-Base interactions energy: -560.585 where: short stacking energy: -246.646 Base-Backbone interact. energy: -1.731 local terms energy: -251.847590 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -71.500 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: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -800.151385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.151385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.151385 (E_RNA) where: Base-Base interactions energy: -549.131 where: short stacking energy: -239.736 Base-Backbone interact. energy: -0.755 local terms energy: -250.265940 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -72.627 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -757.038719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.038719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.038719 (E_RNA) where: Base-Base interactions energy: -521.109 where: short stacking energy: -232.077 Base-Backbone interact. energy: -0.603 local terms energy: -235.327341 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -54.206 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: 111 Temperature: 1.100000 Total energy: -632.787369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.787369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787369 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -183.492 Base-Backbone interact. energy: -0.613 local terms energy: -206.907536 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -635.308898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.308898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.308898 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -175.859 Base-Backbone interact. energy: 3.149 local terms energy: -218.522155 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -617.420346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.420346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.420346 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.334 local terms energy: -196.739684 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -560.778107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778107 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -159.280 Base-Backbone interact. energy: -1.082 local terms energy: -187.654016 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -33.136 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -476.194390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.194390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.194390 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.880 local terms energy: -170.228312 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -211.093789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.093789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.093789 (E_RNA) where: Base-Base interactions energy: -78.824 where: short stacking energy: -62.334 Base-Backbone interact. energy: 0.549 local terms energy: -132.818503 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: 10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -865.650815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.650815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.650815 (E_RNA) where: Base-Base interactions energy: -613.941 where: short stacking energy: -259.647 Base-Backbone interact. energy: -2.694 local terms energy: -249.016137 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -823.789969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.789969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.789969 (E_RNA) where: Base-Base interactions energy: -560.248 where: short stacking energy: -242.011 Base-Backbone interact. energy: -1.991 local terms energy: -261.551194 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -73.011 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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -778.374361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.374361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.374361 (E_RNA) where: Base-Base interactions energy: -537.935 where: short stacking energy: -224.715 Base-Backbone interact. energy: 0.004 local terms energy: -240.442756 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -69.956 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -739.090238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.090238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.090238 (E_RNA) where: Base-Base interactions energy: -513.524 where: short stacking energy: -218.088 Base-Backbone interact. energy: -2.505 local terms energy: -223.061161 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -655.896525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.896525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.896525 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -208.741 Base-Backbone interact. energy: 0.037 local terms energy: -221.148989 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -55.799 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -632.260831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.260831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.260831 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -193.720 Base-Backbone interact. energy: -1.051 local terms energy: -198.114584 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -603.660144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660144 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -155.501 Base-Backbone interact. energy: -2.081 local terms energy: -197.147603 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -34.961 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -529.334608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.334608 (E_RNA) where: Base-Base interactions energy: -355.978 where: short stacking energy: -150.105 Base-Backbone interact. energy: -1.030 local terms energy: -172.326940 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -29.916 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -498.139185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.139185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.139185 (E_RNA) where: Base-Base interactions energy: -304.230 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.638 local terms energy: -193.270587 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -41.732 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: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -226.553664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.553664 (E_RNA) where: Base-Base interactions energy: -94.242 where: short stacking energy: -76.565 Base-Backbone interact. energy: 0.578 local terms energy: -132.889333 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -867.392639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.392639 (E_RNA) where: Base-Base interactions energy: -599.768 where: short stacking energy: -244.188 Base-Backbone interact. energy: -1.865 local terms energy: -265.760396 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -70.482 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -813.101890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.101890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.101890 (E_RNA) where: Base-Base interactions energy: -566.515 where: short stacking energy: -251.321 Base-Backbone interact. energy: 2.382 local terms energy: -248.968057 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -67.741 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -795.998033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.998033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.998033 (E_RNA) where: Base-Base interactions energy: -555.040 where: short stacking energy: -232.681 Base-Backbone interact. energy: -1.180 local terms energy: -239.778182 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -692.278538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.278538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.278538 (E_RNA) where: Base-Base interactions energy: -457.700 where: short stacking energy: -204.415 Base-Backbone interact. energy: -1.109 local terms energy: -233.469111 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -62.657 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -752.040195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.040195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.040195 (E_RNA) where: Base-Base interactions energy: -535.326 where: short stacking energy: -238.095 Base-Backbone interact. energy: 1.211 local terms energy: -217.924591 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -644.871142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.871142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.871142 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -181.713 Base-Backbone interact. energy: 2.609 local terms energy: -206.334536 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -42.657 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -610.508055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.508055 (E_RNA) where: Base-Base interactions energy: -422.530 where: short stacking energy: -178.732 Base-Backbone interact. energy: -2.175 local terms energy: -185.802923 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -36.132 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -531.735740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.735740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.735740 (E_RNA) where: Base-Base interactions energy: -364.472 where: short stacking energy: -148.565 Base-Backbone interact. energy: -1.501 local terms energy: -165.762766 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -432.136783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.136783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.136783 (E_RNA) where: Base-Base interactions energy: -261.000 where: short stacking energy: -125.361 Base-Backbone interact. energy: -1.441 local terms energy: -169.695090 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -21.043 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: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -217.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.034502 (E_RNA) where: Base-Base interactions energy: -63.314 where: short stacking energy: -58.777 Base-Backbone interact. energy: 0.460 local terms energy: -154.180883 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -24.527 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -860.223872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.223872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.223872 (E_RNA) where: Base-Base interactions energy: -598.286 where: short stacking energy: -251.498 Base-Backbone interact. energy: -1.724 local terms energy: -260.214299 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -809.542230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.542230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.542230 (E_RNA) where: Base-Base interactions energy: -555.364 where: short stacking energy: -238.909 Base-Backbone interact. energy: -0.882 local terms energy: -253.296336 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -69.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -789.283532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.283532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.283532 (E_RNA) where: Base-Base interactions energy: -538.033 where: short stacking energy: -225.965 Base-Backbone interact. energy: -0.825 local terms energy: -250.425019 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -71.512 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -704.929408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.929408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.929408 (E_RNA) where: Base-Base interactions energy: -488.106 where: short stacking energy: -215.686 Base-Backbone interact. energy: -1.088 local terms energy: -215.735236 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -732.778752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.778752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.778752 (E_RNA) where: Base-Base interactions energy: -505.742 where: short stacking energy: -220.275 Base-Backbone interact. energy: -1.260 local terms energy: -225.776538 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -649.273588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.273588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.273588 (E_RNA) where: Base-Base interactions energy: -448.265 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.537 local terms energy: -200.471736 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -46.149 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -657.041166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.041166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.041166 (E_RNA) where: Base-Base interactions energy: -469.711 where: short stacking energy: -200.615 Base-Backbone interact. energy: 1.428 local terms energy: -188.758923 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -509.056345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.056345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.056345 (E_RNA) where: Base-Base interactions energy: -331.123 where: short stacking energy: -136.748 Base-Backbone interact. energy: 0.711 local terms energy: -178.644441 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -419.361430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.361430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.361430 (E_RNA) where: Base-Base interactions energy: -277.373 where: short stacking energy: -122.057 Base-Backbone interact. energy: -2.246 local terms energy: -139.741747 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -203.024817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.024817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.024817 (E_RNA) where: Base-Base interactions energy: -75.405 where: short stacking energy: -55.316 Base-Backbone interact. energy: 0.503 local terms energy: -128.123399 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -858.153649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.153649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.153649 (E_RNA) where: Base-Base interactions energy: -591.628 where: short stacking energy: -258.398 Base-Backbone interact. energy: 0.017 local terms energy: -266.542595 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -75.455 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -809.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.380073 (E_RNA) where: Base-Base interactions energy: -570.538 where: short stacking energy: -237.442 Base-Backbone interact. energy: -1.067 local terms energy: -237.774705 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -758.327091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.327091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.327091 (E_RNA) where: Base-Base interactions energy: -518.117 where: short stacking energy: -209.257 Base-Backbone interact. energy: -0.685 local terms energy: -239.525031 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -751.016299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.016299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.016299 (E_RNA) where: Base-Base interactions energy: -512.536 where: short stacking energy: -237.636 Base-Backbone interact. energy: 1.180 local terms energy: -239.660216 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -690.433993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.433993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.433993 (E_RNA) where: Base-Base interactions energy: -464.119 where: short stacking energy: -204.591 Base-Backbone interact. energy: -1.862 local terms energy: -224.452937 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -650.524278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.524278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.524278 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -187.793 Base-Backbone interact. energy: -1.026 local terms energy: -206.628037 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -606.246928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246928 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.787 local terms energy: -191.138652 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -503.788793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.788793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788793 (E_RNA) where: Base-Base interactions energy: -342.938 where: short stacking energy: -140.329 Base-Backbone interact. energy: 0.525 local terms energy: -161.375792 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -436.161114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.161114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.161114 (E_RNA) where: Base-Base interactions energy: -253.650 where: short stacking energy: -115.235 Base-Backbone interact. energy: 0.462 local terms energy: -182.972673 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -222.145928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.145928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.145928 (E_RNA) where: Base-Base interactions energy: -85.523 where: short stacking energy: -66.049 Base-Backbone interact. energy: 0.053 local terms energy: -136.676729 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: 7.250 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -866.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.591914 (E_RNA) where: Base-Base interactions energy: -604.535 where: short stacking energy: -259.182 Base-Backbone interact. energy: -1.307 local terms energy: -260.750250 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -817.721337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.721337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.721337 (E_RNA) where: Base-Base interactions energy: -555.765 where: short stacking energy: -247.728 Base-Backbone interact. energy: -5.484 local terms energy: -256.471841 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -754.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.306701 (E_RNA) where: Base-Base interactions energy: -500.846 where: short stacking energy: -238.986 Base-Backbone interact. energy: -0.666 local terms energy: -252.794217 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -752.846688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.846688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.846688 (E_RNA) where: Base-Base interactions energy: -518.044 where: short stacking energy: -222.596 Base-Backbone interact. energy: -0.518 local terms energy: -234.284431 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -696.200753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.200753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.200753 (E_RNA) where: Base-Base interactions energy: -466.805 where: short stacking energy: -205.102 Base-Backbone interact. energy: 1.357 local terms energy: -230.752713 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -675.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.172895 (E_RNA) where: Base-Base interactions energy: -473.143 where: short stacking energy: -188.336 Base-Backbone interact. energy: -0.886 local terms energy: -201.144268 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -654.390651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.390651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.390651 (E_RNA) where: Base-Base interactions energy: -461.590 where: short stacking energy: -198.177 Base-Backbone interact. energy: 0.242 local terms energy: -193.042560 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -536.961199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.961199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961199 (E_RNA) where: Base-Base interactions energy: -356.969 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.149 local terms energy: -179.842910 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -446.547835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.547835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.547835 (E_RNA) where: Base-Base interactions energy: -274.324 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.197 local terms energy: -172.026870 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -21.381 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -196.386210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.386210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.386210 (E_RNA) where: Base-Base interactions energy: -70.088 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.840 local terms energy: -125.457855 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: 3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -860.433654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.433654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.433654 (E_RNA) where: Base-Base interactions energy: -602.877 where: short stacking energy: -262.910 Base-Backbone interact. energy: -0.717 local terms energy: -256.839752 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -74.460 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -833.430168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.430168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.430168 (E_RNA) where: Base-Base interactions energy: -565.644 where: short stacking energy: -234.302 Base-Backbone interact. energy: -0.369 local terms energy: -267.416819 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -756.180832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.180832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.180832 (E_RNA) where: Base-Base interactions energy: -506.823 where: short stacking energy: -230.448 Base-Backbone interact. energy: -1.194 local terms energy: -248.163635 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -64.291 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: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -756.479335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.479335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.479335 (E_RNA) where: Base-Base interactions energy: -522.894 where: short stacking energy: -215.410 Base-Backbone interact. energy: -0.532 local terms energy: -233.053495 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -701.717913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.717913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.717913 (E_RNA) where: Base-Base interactions energy: -479.446 where: short stacking energy: -198.097 Base-Backbone interact. energy: 0.274 local terms energy: -222.546235 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -57.484 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -669.389686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.389686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.389686 (E_RNA) where: Base-Base interactions energy: -476.278 where: short stacking energy: -205.342 Base-Backbone interact. energy: -1.057 local terms energy: -192.054116 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -45.679 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -657.299255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.299255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.299255 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -192.561 Base-Backbone interact. energy: 1.001 local terms energy: -218.031921 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -559.875298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875298 (E_RNA) where: Base-Base interactions energy: -382.902 where: short stacking energy: -154.450 Base-Backbone interact. energy: -2.752 local terms energy: -174.220659 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -423.772000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.772000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.772000 (E_RNA) where: Base-Base interactions energy: -272.169 where: short stacking energy: -131.270 Base-Backbone interact. energy: 0.101 local terms energy: -151.703812 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -17.914 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -218.701444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.701444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.701444 (E_RNA) where: Base-Base interactions energy: -96.534 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.709 local terms energy: -121.458362 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -869.205704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.205704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.205704 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -254.101 Base-Backbone interact. energy: -0.836 local terms energy: -261.179081 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -72.523 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -831.249753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.249753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.249753 (E_RNA) where: Base-Base interactions energy: -573.255 where: short stacking energy: -243.874 Base-Backbone interact. energy: 0.314 local terms energy: -258.309450 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -750.569486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.569486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.569486 (E_RNA) where: Base-Base interactions energy: -512.744 where: short stacking energy: -241.759 Base-Backbone interact. energy: 1.073 local terms energy: -238.898123 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -68.430 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: 118 Temperature: 1.050000 Total energy: -754.977585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.977585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.977585 (E_RNA) where: Base-Base interactions energy: -510.321 where: short stacking energy: -219.197 Base-Backbone interact. energy: 0.306 local terms energy: -244.962672 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -63.461 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: 118 Temperature: 1.100000 Total energy: -697.238065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.238065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.238065 (E_RNA) where: Base-Base interactions energy: -458.967 where: short stacking energy: -198.427 Base-Backbone interact. energy: -0.195 local terms energy: -238.075693 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -56.605 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: 118 Temperature: 1.150000 Total energy: -645.835456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.835456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.835456 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -194.313 Base-Backbone interact. energy: -0.383 local terms energy: -221.620886 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -607.104834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.104834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104834 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -176.792 Base-Backbone interact. energy: 1.309 local terms energy: -192.699737 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -44.578 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -597.572014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572014 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -170.890 Base-Backbone interact. energy: -1.579 local terms energy: -184.214528 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -455.922216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.922216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.922216 (E_RNA) where: Base-Base interactions energy: -278.994 where: short stacking energy: -127.428 Base-Backbone interact. energy: 0.126 local terms energy: -177.053830 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -26.181 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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -195.231932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.231932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.231932 (E_RNA) where: Base-Base interactions energy: -74.978 where: short stacking energy: -34.195 Base-Backbone interact. energy: 0.637 local terms energy: -120.891066 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: 17.282 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -866.135841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.135841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.135841 (E_RNA) where: Base-Base interactions energy: -609.613 where: short stacking energy: -256.980 Base-Backbone interact. energy: -1.273 local terms energy: -255.249518 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -835.503983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.503983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.503983 (E_RNA) where: Base-Base interactions energy: -568.383 where: short stacking energy: -240.636 Base-Backbone interact. energy: 1.780 local terms energy: -268.900537 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -75.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -751.005159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.005159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.005159 (E_RNA) where: Base-Base interactions energy: -510.179 where: short stacking energy: -229.423 Base-Backbone interact. energy: -0.557 local terms energy: -240.268746 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -748.169639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.169639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.169639 (E_RNA) where: Base-Base interactions energy: -503.664 where: short stacking energy: -224.681 Base-Backbone interact. energy: -0.714 local terms energy: -243.791583 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -705.764252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.764252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.764252 (E_RNA) where: Base-Base interactions energy: -492.235 where: short stacking energy: -202.999 Base-Backbone interact. energy: -2.672 local terms energy: -210.857231 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -622.368791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.368791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.368791 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -191.098 Base-Backbone interact. energy: -0.591 local terms energy: -197.730489 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -579.984462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.984462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984462 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.689 local terms energy: -183.338216 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -606.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.035263 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.537 local terms energy: -189.037965 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -437.109685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.109685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.109685 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -129.148 Base-Backbone interact. energy: 1.546 local terms energy: -178.526859 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -213.504578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.504578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.504578 (E_RNA) where: Base-Base interactions energy: -77.097 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.579 local terms energy: -135.828551 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: 5.939 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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -864.146897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.146897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.146897 (E_RNA) where: Base-Base interactions energy: -601.917 where: short stacking energy: -249.490 Base-Backbone interact. energy: -1.137 local terms energy: -261.092096 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -74.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -831.923029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.923029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.923029 (E_RNA) where: Base-Base interactions energy: -563.077 where: short stacking energy: -246.528 Base-Backbone interact. energy: -0.714 local terms energy: -268.132202 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -80.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -731.264388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.264388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.264388 (E_RNA) where: Base-Base interactions energy: -507.440 where: short stacking energy: -208.173 Base-Backbone interact. energy: -0.277 local terms energy: -223.546620 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -734.157408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.157408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.157408 (E_RNA) where: Base-Base interactions energy: -500.271 where: short stacking energy: -220.922 Base-Backbone interact. energy: -0.882 local terms energy: -233.004842 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -63.395 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -710.973119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.973119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.973119 (E_RNA) where: Base-Base interactions energy: -503.784 where: short stacking energy: -196.361 Base-Backbone interact. energy: 0.042 local terms energy: -207.230517 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -643.774453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.774453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.774453 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -193.434 Base-Backbone interact. energy: -1.014 local terms energy: -205.022652 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -49.651 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -590.490318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490318 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -153.196 Base-Backbone interact. energy: -1.271 local terms energy: -198.606569 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -543.660940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.660940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.660940 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.543 local terms energy: -185.367870 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -450.413331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.413331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.413331 (E_RNA) where: Base-Base interactions energy: -274.674 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.036 local terms energy: -175.703640 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -35.057 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: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -194.515020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.515020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.515020 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -70.024 Base-Backbone interact. energy: 0.094 local terms energy: -122.681106 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: 6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -862.319898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.319898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.319898 (E_RNA) where: Base-Base interactions energy: -600.170 where: short stacking energy: -258.983 Base-Backbone interact. energy: -0.242 local terms energy: -261.908548 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -832.316708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.316708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.316708 (E_RNA) where: Base-Base interactions energy: -568.292 where: short stacking energy: -243.062 Base-Backbone interact. energy: 2.553 local terms energy: -266.577539 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -726.133278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.133278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.133278 (E_RNA) where: Base-Base interactions energy: -486.138 where: short stacking energy: -221.006 Base-Backbone interact. energy: -0.498 local terms energy: -239.496620 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -741.899295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.899295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.899295 (E_RNA) where: Base-Base interactions energy: -498.207 where: short stacking energy: -240.370 Base-Backbone interact. energy: -0.886 local terms energy: -242.806364 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -701.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.686023 (E_RNA) where: Base-Base interactions energy: -472.848 where: short stacking energy: -210.352 Base-Backbone interact. energy: 1.627 local terms energy: -230.465458 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -633.568796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.568796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.568796 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -181.753 Base-Backbone interact. energy: -0.968 local terms energy: -211.026914 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -546.783726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783726 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.126 local terms energy: -172.520785 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -543.206327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206327 (E_RNA) where: Base-Base interactions energy: -357.699 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.731 local terms energy: -184.776554 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -409.989807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.989807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.989807 (E_RNA) where: Base-Base interactions energy: -257.135 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.567 local terms energy: -152.287507 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -209.084024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.084024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.084024 (E_RNA) where: Base-Base interactions energy: -88.458 where: short stacking energy: -75.539 Base-Backbone interact. energy: -1.277 local terms energy: -119.348593 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -867.102712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.102712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.102712 (E_RNA) where: Base-Base interactions energy: -602.032 where: short stacking energy: -257.529 Base-Backbone interact. energy: -1.296 local terms energy: -263.774862 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -72.560 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -819.002216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.002216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.002216 (E_RNA) where: Base-Base interactions energy: -575.785 where: short stacking energy: -222.694 Base-Backbone interact. energy: -0.866 local terms energy: -242.351083 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -71.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -736.742525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.742525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.742525 (E_RNA) where: Base-Base interactions energy: -494.960 where: short stacking energy: -230.380 Base-Backbone interact. energy: -0.061 local terms energy: -241.721392 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -64.628 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -756.401778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.401778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.401778 (E_RNA) where: Base-Base interactions energy: -525.457 where: short stacking energy: -245.919 Base-Backbone interact. energy: -0.537 local terms energy: -230.407861 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -653.036218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.036218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.036218 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.366 local terms energy: -213.331991 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -622.688555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.688555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.688555 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -173.922 Base-Backbone interact. energy: -1.553 local terms energy: -207.739835 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -566.956104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.956104 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -175.653 Base-Backbone interact. energy: 0.031 local terms energy: -180.546601 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -46.901 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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -528.961407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.961407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961407 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -146.975 Base-Backbone interact. energy: -1.048 local terms energy: -171.681126 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -419.881099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.881099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.881099 (E_RNA) where: Base-Base interactions energy: -251.478 where: short stacking energy: -127.647 Base-Backbone interact. energy: -1.907 local terms energy: -166.495760 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -31.314 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -216.520363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.520363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.520363 (E_RNA) where: Base-Base interactions energy: -89.907 where: short stacking energy: -67.920 Base-Backbone interact. energy: -1.454 local terms energy: -125.158545 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -864.900661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.900661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.900661 (E_RNA) where: Base-Base interactions energy: -599.567 where: short stacking energy: -252.349 Base-Backbone interact. energy: -0.657 local terms energy: -264.677131 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -824.836521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.836521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.836521 (E_RNA) where: Base-Base interactions energy: -574.692 where: short stacking energy: -241.572 Base-Backbone interact. energy: -0.986 local terms energy: -249.157913 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -78.111 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -734.021321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.021321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.021321 (E_RNA) where: Base-Base interactions energy: -503.096 where: short stacking energy: -241.641 Base-Backbone interact. energy: -0.291 local terms energy: -230.634411 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -69.411 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -726.959723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.959723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.959723 (E_RNA) where: Base-Base interactions energy: -486.464 where: short stacking energy: -221.372 Base-Backbone interact. energy: -1.266 local terms energy: -239.229977 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -59.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -685.242114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.242114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.242114 (E_RNA) where: Base-Base interactions energy: -457.389 where: short stacking energy: -203.860 Base-Backbone interact. energy: -0.293 local terms energy: -227.560374 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -58.318 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -630.283579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.283579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.283579 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -176.337 Base-Backbone interact. energy: -1.703 local terms energy: -201.700445 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -564.341176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341176 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -158.173 Base-Backbone interact. energy: 2.648 local terms energy: -182.196192 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -531.735909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.735909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.735909 (E_RNA) where: Base-Base interactions energy: -348.719 where: short stacking energy: -152.007 Base-Backbone interact. energy: -1.708 local terms energy: -181.308818 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -416.799755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.799755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.799755 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -115.894 Base-Backbone interact. energy: 0.092 local terms energy: -159.369995 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -208.161816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.161816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.161816 (E_RNA) where: Base-Base interactions energy: -80.354 where: short stacking energy: -68.673 Base-Backbone interact. energy: -1.156 local terms energy: -126.652318 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: 3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -864.499546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.499546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.499546 (E_RNA) where: Base-Base interactions energy: -597.416 where: short stacking energy: -251.268 Base-Backbone interact. energy: -0.819 local terms energy: -266.264869 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -74.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -821.701249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.701249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.701249 (E_RNA) where: Base-Base interactions energy: -574.433 where: short stacking energy: -241.448 Base-Backbone interact. energy: -1.705 local terms energy: -245.563074 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -70.146 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: 124 Temperature: 1.000000 Total energy: -747.560893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.560893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.560893 (E_RNA) where: Base-Base interactions energy: -506.728 where: short stacking energy: -239.766 Base-Backbone interact. energy: 1.440 local terms energy: -242.272663 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -734.440329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.440329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.440329 (E_RNA) where: Base-Base interactions energy: -488.030 where: short stacking energy: -215.685 Base-Backbone interact. energy: -1.458 local terms energy: -244.952186 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -666.604719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.604719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.604719 (E_RNA) where: Base-Base interactions energy: -449.442 where: short stacking energy: -194.845 Base-Backbone interact. energy: -0.892 local terms energy: -216.270424 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -658.070890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.070890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.070890 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -191.260 Base-Backbone interact. energy: -1.006 local terms energy: -231.415160 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -554.132163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132163 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -164.947 Base-Backbone interact. energy: -1.158 local terms energy: -183.304999 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -506.622492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622492 (E_RNA) where: Base-Base interactions energy: -344.572 where: short stacking energy: -153.205 Base-Backbone interact. energy: -2.382 local terms energy: -159.668675 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -21.065 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -421.789425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.789425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789425 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -126.843 Base-Backbone interact. energy: 0.408 local terms energy: -160.711382 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -238.790980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.790980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.790980 (E_RNA) where: Base-Base interactions energy: -107.045 where: short stacking energy: -64.116 Base-Backbone interact. energy: -1.286 local terms energy: -130.460424 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.659 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -865.695116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.695116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.695116 (E_RNA) where: Base-Base interactions energy: -605.072 where: short stacking energy: -265.979 Base-Backbone interact. energy: -0.576 local terms energy: -260.046903 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -813.269975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.269975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.269975 (E_RNA) where: Base-Base interactions energy: -564.256 where: short stacking energy: -235.110 Base-Backbone interact. energy: -0.579 local terms energy: -248.434644 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -71.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -744.783257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.783257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.783257 (E_RNA) where: Base-Base interactions energy: -508.427 where: short stacking energy: -239.454 Base-Backbone interact. energy: 0.463 local terms energy: -236.819351 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -720.355736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.355736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.355736 (E_RNA) where: Base-Base interactions energy: -491.053 where: short stacking energy: -220.166 Base-Backbone interact. energy: -0.236 local terms energy: -229.066706 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -696.003410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.003410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.003410 (E_RNA) where: Base-Base interactions energy: -486.128 where: short stacking energy: -212.160 Base-Backbone interact. energy: -0.814 local terms energy: -209.061546 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -664.325543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.325543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.325543 (E_RNA) where: Base-Base interactions energy: -454.297 where: short stacking energy: -192.091 Base-Backbone interact. energy: -0.567 local terms energy: -209.461921 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -557.683711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.683711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683711 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.860 local terms energy: -203.801852 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -581.570535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.570535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.570535 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -171.056 Base-Backbone interact. energy: 0.825 local terms energy: -212.320429 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -444.903104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.903104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.903104 (E_RNA) where: Base-Base interactions energy: -282.765 where: short stacking energy: -124.737 Base-Backbone interact. energy: 0.798 local terms energy: -162.936072 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -20.071 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -219.592989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.592989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.592989 (E_RNA) where: Base-Base interactions energy: -81.114 where: short stacking energy: -72.230 Base-Backbone interact. energy: -0.508 local terms energy: -137.970708 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -863.336608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.336608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.336608 (E_RNA) where: Base-Base interactions energy: -589.989 where: short stacking energy: -238.518 Base-Backbone interact. energy: -0.623 local terms energy: -272.724420 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -813.223696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.223696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.223696 (E_RNA) where: Base-Base interactions energy: -567.568 where: short stacking energy: -242.745 Base-Backbone interact. energy: -1.228 local terms energy: -244.427425 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -68.126 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: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -718.963317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.963317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.963317 (E_RNA) where: Base-Base interactions energy: -485.397 where: short stacking energy: -228.062 Base-Backbone interact. energy: -0.143 local terms energy: -233.423177 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -752.855960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.855960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.855960 (E_RNA) where: Base-Base interactions energy: -495.523 where: short stacking energy: -231.150 Base-Backbone interact. energy: -0.586 local terms energy: -256.746765 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -724.046085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.046085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.046085 (E_RNA) where: Base-Base interactions energy: -508.900 where: short stacking energy: -209.604 Base-Backbone interact. energy: -0.384 local terms energy: -214.762085 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -52.202 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -686.784380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.784380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.784380 (E_RNA) where: Base-Base interactions energy: -455.207 where: short stacking energy: -200.311 Base-Backbone interact. energy: -1.813 local terms energy: -229.764477 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -54.454 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: 126 Temperature: 1.200000 Total energy: -555.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519034 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -167.418 Base-Backbone interact. energy: 1.217 local terms energy: -187.553945 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -532.884754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.884754 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -154.561 Base-Backbone interact. energy: -2.144 local terms energy: -172.910115 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -434.074979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.074979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.074979 (E_RNA) where: Base-Base interactions energy: -261.305 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.669 local terms energy: -172.100861 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -214.121937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.121937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.121937 (E_RNA) where: Base-Base interactions energy: -84.332 where: short stacking energy: -72.001 Base-Backbone interact. energy: 1.630 local terms energy: -131.420213 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -14.284 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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -860.019436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.019436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.019436 (E_RNA) where: Base-Base interactions energy: -591.988 where: short stacking energy: -252.206 Base-Backbone interact. energy: -0.724 local terms energy: -267.308027 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -75.685 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -818.715635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.715635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.715635 (E_RNA) where: Base-Base interactions energy: -559.359 where: short stacking energy: -232.499 Base-Backbone interact. energy: -0.613 local terms energy: -258.743736 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -745.194984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.194984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.194984 (E_RNA) where: Base-Base interactions energy: -508.624 where: short stacking energy: -211.772 Base-Backbone interact. energy: -0.334 local terms energy: -236.236836 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -737.877150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.877150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.877150 (E_RNA) where: Base-Base interactions energy: -503.317 where: short stacking energy: -226.758 Base-Backbone interact. energy: 2.796 local terms energy: -237.356482 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -718.569145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.569145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.569145 (E_RNA) where: Base-Base interactions energy: -488.235 where: short stacking energy: -205.227 Base-Backbone interact. energy: 0.979 local terms energy: -231.313321 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -663.643475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.643475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.643475 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -196.954 Base-Backbone interact. energy: 0.767 local terms energy: -218.854494 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -569.100218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100218 (E_RNA) where: Base-Base interactions energy: -364.971 where: short stacking energy: -167.322 Base-Backbone interact. energy: 0.101 local terms energy: -204.229842 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -541.658784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.658784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658784 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.866 local terms energy: -182.864749 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -33.254 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -393.081867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.081867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.081867 (E_RNA) where: Base-Base interactions energy: -221.136 where: short stacking energy: -113.260 Base-Backbone interact. energy: -1.216 local terms energy: -170.730165 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -209.896351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.896351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.896351 (E_RNA) where: Base-Base interactions energy: -95.352 where: short stacking energy: -70.555 Base-Backbone interact. energy: 5.312 local terms energy: -119.855985 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 0.353 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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -855.821162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.821162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.821162 (E_RNA) where: Base-Base interactions energy: -591.784 where: short stacking energy: -246.073 Base-Backbone interact. energy: -1.367 local terms energy: -262.669563 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -73.858 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: 128 Temperature: 0.950000 Total energy: -828.577044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.577044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.577044 (E_RNA) where: Base-Base interactions energy: -573.018 where: short stacking energy: -261.777 Base-Backbone interact. energy: -0.817 local terms energy: -254.742021 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -760.198474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.198474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.198474 (E_RNA) where: Base-Base interactions energy: -515.210 where: short stacking energy: -224.514 Base-Backbone interact. energy: -0.647 local terms energy: -244.341291 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -731.805445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.805445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.805445 (E_RNA) where: Base-Base interactions energy: -501.533 where: short stacking energy: -220.139 Base-Backbone interact. energy: -1.432 local terms energy: -228.840678 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -61.224 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: 128 Temperature: 1.100000 Total energy: -686.602822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.602822 (E_RNA) where: Base-Base interactions energy: -468.242 where: short stacking energy: -208.942 Base-Backbone interact. energy: -0.085 local terms energy: -218.276333 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -704.820189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.820189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.820189 (E_RNA) where: Base-Base interactions energy: -492.183 where: short stacking energy: -218.700 Base-Backbone interact. energy: -1.616 local terms energy: -211.020520 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -554.711796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711796 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -162.078 Base-Backbone interact. energy: 1.950 local terms energy: -182.449800 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -545.039637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039637 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.752 local terms energy: -168.984514 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -24.325 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -422.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.603686 (E_RNA) where: Base-Base interactions energy: -267.551 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.586 local terms energy: -154.466886 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -17.929 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -236.747352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.747352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.747352 (E_RNA) where: Base-Base interactions energy: -85.831 where: short stacking energy: -51.028 Base-Backbone interact. energy: -0.437 local terms energy: -150.479863 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -2.180 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -867.847534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.847534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.847534 (E_RNA) where: Base-Base interactions energy: -594.532 where: short stacking energy: -259.393 Base-Backbone interact. energy: -0.595 local terms energy: -272.721131 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -79.657 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -817.335073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.335073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.335073 (E_RNA) where: Base-Base interactions energy: -563.409 where: short stacking energy: -246.301 Base-Backbone interact. energy: -0.428 local terms energy: -253.498254 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -755.596266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.596266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.596266 (E_RNA) where: Base-Base interactions energy: -511.103 where: short stacking energy: -227.065 Base-Backbone interact. energy: -0.424 local terms energy: -244.068996 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -710.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.011070 (E_RNA) where: Base-Base interactions energy: -493.785 where: short stacking energy: -217.386 Base-Backbone interact. energy: -0.681 local terms energy: -215.544729 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -54.202 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -708.089420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.089420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.089420 (E_RNA) where: Base-Base interactions energy: -483.320 where: short stacking energy: -200.784 Base-Backbone interact. energy: -0.444 local terms energy: -224.325270 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -53.998 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -694.601702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.601702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.601702 (E_RNA) where: Base-Base interactions energy: -481.969 where: short stacking energy: -205.444 Base-Backbone interact. energy: 0.377 local terms energy: -213.009763 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -551.182152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.182152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.182152 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -171.193 Base-Backbone interact. energy: 2.021 local terms energy: -174.018219 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -423.280010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.280010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.280010 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.792 local terms energy: -172.094300 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -32.644 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: 129 Temperature: 1.300000 Total energy: -450.219413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.219413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.219413 (E_RNA) where: Base-Base interactions energy: -296.466 where: short stacking energy: -119.691 Base-Backbone interact. energy: 0.767 local terms energy: -154.520674 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -208.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.442178 (E_RNA) where: Base-Base interactions energy: -84.214 where: short stacking energy: -67.801 Base-Backbone interact. energy: 1.904 local terms energy: -126.131777 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: 10.358 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -862.521968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.521968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.521968 (E_RNA) where: Base-Base interactions energy: -604.308 where: short stacking energy: -253.220 Base-Backbone interact. energy: -1.551 local terms energy: -256.663019 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -70.573 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -810.733634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.733634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.733634 (E_RNA) where: Base-Base interactions energy: -557.047 where: short stacking energy: -231.619 Base-Backbone interact. energy: -1.223 local terms energy: -252.464272 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -71.493 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -763.537684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.537684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.537684 (E_RNA) where: Base-Base interactions energy: -520.083 where: short stacking energy: -242.558 Base-Backbone interact. energy: -1.382 local terms energy: -242.072780 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -69.087 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -730.122688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.122688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.122688 (E_RNA) where: Base-Base interactions energy: -496.691 where: short stacking energy: -230.680 Base-Backbone interact. energy: 0.363 local terms energy: -233.794540 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -739.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.696498 (E_RNA) where: Base-Base interactions energy: -502.989 where: short stacking energy: -231.228 Base-Backbone interact. energy: 0.506 local terms energy: -237.214052 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -705.928421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.928421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.928421 (E_RNA) where: Base-Base interactions energy: -487.673 where: short stacking energy: -220.541 Base-Backbone interact. energy: 0.907 local terms energy: -219.162310 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -572.732824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732824 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -174.816 Base-Backbone interact. energy: -1.820 local terms energy: -180.799997 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -435.731812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.731812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.731812 (E_RNA) where: Base-Base interactions energy: -266.846 where: short stacking energy: -128.270 Base-Backbone interact. energy: -1.030 local terms energy: -167.855398 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -443.113109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.113109 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.907 local terms energy: -158.140428 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -218.084690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.084690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.084690 (E_RNA) where: Base-Base interactions energy: -90.286 where: short stacking energy: -53.266 Base-Backbone interact. energy: -1.142 local terms energy: -126.657013 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: 5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -864.520525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.520525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.520525 (E_RNA) where: Base-Base interactions energy: -598.749 where: short stacking energy: -265.559 Base-Backbone interact. energy: -0.332 local terms energy: -265.439415 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -813.937603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.937603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.937603 (E_RNA) where: Base-Base interactions energy: -568.509 where: short stacking energy: -242.147 Base-Backbone interact. energy: 0.221 local terms energy: -245.649719 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -752.608029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.608029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.608029 (E_RNA) where: Base-Base interactions energy: -511.269 where: short stacking energy: -219.217 Base-Backbone interact. energy: -0.386 local terms energy: -240.952764 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -57.737 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -720.160122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.160122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.160122 (E_RNA) where: Base-Base interactions energy: -499.609 where: short stacking energy: -225.677 Base-Backbone interact. energy: -0.865 local terms energy: -219.685691 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -52.607 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -713.431187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.431187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.431187 (E_RNA) where: Base-Base interactions energy: -505.302 where: short stacking energy: -228.175 Base-Backbone interact. energy: -0.668 local terms energy: -207.460632 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -710.093645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.093645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.093645 (E_RNA) where: Base-Base interactions energy: -498.703 where: short stacking energy: -220.402 Base-Backbone interact. energy: -1.183 local terms energy: -210.207782 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -556.459727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.459727 (E_RNA) where: Base-Base interactions energy: -362.838 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.329 local terms energy: -193.292362 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -450.742095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.742095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.742095 (E_RNA) where: Base-Base interactions energy: -275.512 where: short stacking energy: -121.463 Base-Backbone interact. energy: 1.080 local terms energy: -176.309950 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -13.637 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -465.586139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.586139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.586139 (E_RNA) where: Base-Base interactions energy: -304.952 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.834 local terms energy: -159.800206 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -19.492 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -217.567669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.567669 (E_RNA) where: Base-Base interactions energy: -72.880 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.585 local terms energy: -144.103272 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -7.858 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -868.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.491304 (E_RNA) where: Base-Base interactions energy: -604.287 where: short stacking energy: -254.659 Base-Backbone interact. energy: -1.928 local terms energy: -262.276282 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -78.228 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -822.016216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.016216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.016216 (E_RNA) where: Base-Base interactions energy: -566.976 where: short stacking energy: -248.492 Base-Backbone interact. energy: -0.133 local terms energy: -254.907234 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -76.159 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: 132 Temperature: 1.000000 Total energy: -753.328601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.328601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.328601 (E_RNA) where: Base-Base interactions energy: -528.064 where: short stacking energy: -215.091 Base-Backbone interact. energy: 0.794 local terms energy: -226.059370 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -730.329143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.329143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.329143 (E_RNA) where: Base-Base interactions energy: -504.688 where: short stacking energy: -230.984 Base-Backbone interact. energy: 1.253 local terms energy: -226.894497 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -716.937307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.937307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.937307 (E_RNA) where: Base-Base interactions energy: -486.158 where: short stacking energy: -210.081 Base-Backbone interact. energy: -0.084 local terms energy: -230.696038 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -59.555 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -665.274927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.274927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.274927 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -200.740 Base-Backbone interact. energy: -1.561 local terms energy: -226.740742 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -570.053473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053473 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -167.587 Base-Backbone interact. energy: 0.883 local terms energy: -192.684746 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -453.792636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.792636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.792636 (E_RNA) where: Base-Base interactions energy: -282.974 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.921 local terms energy: -169.897201 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -445.348528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.348528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.348528 (E_RNA) where: Base-Base interactions energy: -273.735 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.803 local terms energy: -170.810391 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -27.972 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -212.911746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911746 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -61.722 Base-Backbone interact. energy: 0.902 local terms energy: -126.039081 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: 7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -862.699116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.699116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.699116 (E_RNA) where: Base-Base interactions energy: -603.683 where: short stacking energy: -252.113 Base-Backbone interact. energy: 0.030 local terms energy: -259.046161 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -71.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -826.961946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.961946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.961946 (E_RNA) where: Base-Base interactions energy: -565.386 where: short stacking energy: -240.577 Base-Backbone interact. energy: -0.676 local terms energy: -260.899692 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -774.418656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.418656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.418656 (E_RNA) where: Base-Base interactions energy: -535.212 where: short stacking energy: -240.605 Base-Backbone interact. energy: -0.496 local terms energy: -238.711084 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -69.327 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -724.806094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.806094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.806094 (E_RNA) where: Base-Base interactions energy: -497.204 where: short stacking energy: -209.488 Base-Backbone interact. energy: -2.023 local terms energy: -225.579165 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -60.697 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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -704.105190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.105190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.105190 (E_RNA) where: Base-Base interactions energy: -486.552 where: short stacking energy: -219.298 Base-Backbone interact. energy: 1.017 local terms energy: -218.570307 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -655.501177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.501177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.501177 (E_RNA) where: Base-Base interactions energy: -457.278 where: short stacking energy: -216.405 Base-Backbone interact. energy: 1.081 local terms energy: -199.303595 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -49.668 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -582.351852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351852 (E_RNA) where: Base-Base interactions energy: -376.882 where: short stacking energy: -172.947 Base-Backbone interact. energy: 2.100 local terms energy: -207.569560 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -500.862373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.862373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.862373 (E_RNA) where: Base-Base interactions energy: -324.712 where: short stacking energy: -154.316 Base-Backbone interact. energy: 0.865 local terms energy: -177.015957 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -435.053220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.053220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.053220 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.361 local terms energy: -177.959679 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -27.780 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -209.977699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.977699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.977699 (E_RNA) where: Base-Base interactions energy: -72.786 where: short stacking energy: -62.276 Base-Backbone interact. energy: -0.051 local terms energy: -137.140537 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: 4.911 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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -873.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.832514 (E_RNA) where: Base-Base interactions energy: -603.348 where: short stacking energy: -254.413 Base-Backbone interact. energy: -0.393 local terms energy: -270.091011 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -73.791 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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -812.709436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.709436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.709436 (E_RNA) where: Base-Base interactions energy: -554.010 where: short stacking energy: -257.071 Base-Backbone interact. energy: -0.712 local terms energy: -257.987990 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -759.670833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.670833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.670833 (E_RNA) where: Base-Base interactions energy: -524.310 where: short stacking energy: -238.322 Base-Backbone interact. energy: -0.703 local terms energy: -234.658366 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -748.177556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.177556 (E_RNA) where: Base-Base interactions energy: -505.972 where: short stacking energy: -231.983 Base-Backbone interact. energy: -0.199 local terms energy: -242.006771 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -743.250101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.250101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.250101 (E_RNA) where: Base-Base interactions energy: -508.479 where: short stacking energy: -221.505 Base-Backbone interact. energy: -1.309 local terms energy: -233.462659 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -62.668 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -643.970863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.970863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.970863 (E_RNA) where: Base-Base interactions energy: -447.095 where: short stacking energy: -204.151 Base-Backbone interact. energy: 1.029 local terms energy: -197.905137 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -53.494 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: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -590.675471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.675471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675471 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -183.107 Base-Backbone interact. energy: -1.080 local terms energy: -195.567396 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -455.998246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.998246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.998246 (E_RNA) where: Base-Base interactions energy: -290.525 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.311 local terms energy: -165.162683 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -464.157085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.157085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.157085 (E_RNA) where: Base-Base interactions energy: -301.604 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.417 local terms energy: -162.135839 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -209.899826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.899826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.899826 (E_RNA) where: Base-Base interactions energy: -77.468 where: short stacking energy: -67.695 Base-Backbone interact. energy: 0.508 local terms energy: -132.940045 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -1.006 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -859.404611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.404611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.404611 (E_RNA) where: Base-Base interactions energy: -604.394 where: short stacking energy: -249.688 Base-Backbone interact. energy: -0.219 local terms energy: -254.791586 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -815.692137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.692137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.692137 (E_RNA) where: Base-Base interactions energy: -563.490 where: short stacking energy: -264.135 Base-Backbone interact. energy: 0.806 local terms energy: -253.008238 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -75.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -759.479682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.479682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.479682 (E_RNA) where: Base-Base interactions energy: -514.713 where: short stacking energy: -230.843 Base-Backbone interact. energy: -1.641 local terms energy: -243.125451 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -743.111557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.111557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.111557 (E_RNA) where: Base-Base interactions energy: -519.116 where: short stacking energy: -228.271 Base-Backbone interact. energy: -2.168 local terms energy: -221.827265 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -61.750 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -725.658684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.658684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.658684 (E_RNA) where: Base-Base interactions energy: -500.899 where: short stacking energy: -218.799 Base-Backbone interact. energy: 1.292 local terms energy: -226.051209 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -638.103208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.103208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.103208 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -180.290 Base-Backbone interact. energy: -1.598 local terms energy: -202.049469 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -606.975010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975010 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -194.636 Base-Backbone interact. energy: -1.708 local terms energy: -198.155480 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -465.041800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.041800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.041800 (E_RNA) where: Base-Base interactions energy: -288.065 where: short stacking energy: -135.566 Base-Backbone interact. energy: 3.343 local terms energy: -180.320382 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -440.691353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.691353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.691353 (E_RNA) where: Base-Base interactions energy: -275.893 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.511 local terms energy: -164.287990 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -27.547 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -205.104814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.104814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.104814 (E_RNA) where: Base-Base interactions energy: -79.440 where: short stacking energy: -62.731 Base-Backbone interact. energy: 1.980 local terms energy: -127.644497 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: 9.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -841.580556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.580556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.580556 (E_RNA) where: Base-Base interactions energy: -581.038 where: short stacking energy: -249.938 Base-Backbone interact. energy: -0.710 local terms energy: -259.833152 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -817.238024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.238024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.238024 (E_RNA) where: Base-Base interactions energy: -562.176 where: short stacking energy: -236.164 Base-Backbone interact. energy: -0.774 local terms energy: -254.288328 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -70.483 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -792.758511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.758511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.758511 (E_RNA) where: Base-Base interactions energy: -546.223 where: short stacking energy: -244.594 Base-Backbone interact. energy: 1.007 local terms energy: -247.542596 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -74.898 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -722.573022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.573022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.573022 (E_RNA) where: Base-Base interactions energy: -504.848 where: short stacking energy: -221.888 Base-Backbone interact. energy: -0.558 local terms energy: -217.166386 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -725.493877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.493877 (E_RNA) where: Base-Base interactions energy: -510.748 where: short stacking energy: -208.753 Base-Backbone interact. energy: -1.100 local terms energy: -213.645219 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -612.905803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.905803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.905803 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -183.344 Base-Backbone interact. energy: 0.504 local terms energy: -197.537592 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -640.436070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.436070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.436070 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -184.654 Base-Backbone interact. energy: -0.703 local terms energy: -211.701736 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -504.579907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.579907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579907 (E_RNA) where: Base-Base interactions energy: -330.252 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.470 local terms energy: -173.858080 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -415.207206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.207206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.207206 (E_RNA) where: Base-Base interactions energy: -259.182 where: short stacking energy: -109.163 Base-Backbone interact. energy: -0.285 local terms energy: -155.740570 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -203.369755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.369755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.369755 (E_RNA) where: Base-Base interactions energy: -65.270 where: short stacking energy: -53.508 Base-Backbone interact. energy: -1.141 local terms energy: -136.958260 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: 9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -857.980342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.980342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.980342 (E_RNA) where: Base-Base interactions energy: -594.216 where: short stacking energy: -257.900 Base-Backbone interact. energy: -0.548 local terms energy: -263.216410 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -70.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -819.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.281981 (E_RNA) where: Base-Base interactions energy: -562.940 where: short stacking energy: -240.947 Base-Backbone interact. energy: -1.415 local terms energy: -254.926732 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -776.170469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.170469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.170469 (E_RNA) where: Base-Base interactions energy: -523.690 where: short stacking energy: -212.694 Base-Backbone interact. energy: -2.404 local terms energy: -250.076081 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -783.586543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.586543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.586543 (E_RNA) where: Base-Base interactions energy: -533.708 where: short stacking energy: -233.209 Base-Backbone interact. energy: -0.577 local terms energy: -249.300871 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -725.186662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.186662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.186662 (E_RNA) where: Base-Base interactions energy: -473.602 where: short stacking energy: -216.071 Base-Backbone interact. energy: -0.542 local terms energy: -251.043202 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -605.947514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947514 (E_RNA) where: Base-Base interactions energy: -386.960 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.665 local terms energy: -218.323027 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -622.669085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.669085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.669085 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -183.874 Base-Backbone interact. energy: 0.057 local terms energy: -196.685783 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -516.455253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455253 (E_RNA) where: Base-Base interactions energy: -319.185 where: short stacking energy: -152.122 Base-Backbone interact. energy: 0.944 local terms energy: -198.214396 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -440.688246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.688246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.688246 (E_RNA) where: Base-Base interactions energy: -275.299 where: short stacking energy: -138.218 Base-Backbone interact. energy: -1.218 local terms energy: -164.171300 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -24.436 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -209.466442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.466442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.466442 (E_RNA) where: Base-Base interactions energy: -89.891 where: short stacking energy: -78.059 Base-Backbone interact. energy: 1.478 local terms energy: -121.054248 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: 3.476 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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -839.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.597193 (E_RNA) where: Base-Base interactions energy: -568.152 where: short stacking energy: -249.869 Base-Backbone interact. energy: -2.107 local terms energy: -269.338074 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -846.915580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.915580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.915580 (E_RNA) where: Base-Base interactions energy: -586.656 where: short stacking energy: -248.167 Base-Backbone interact. energy: 0.103 local terms energy: -260.362896 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -77.912 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -772.496814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.496814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.496814 (E_RNA) where: Base-Base interactions energy: -543.591 where: short stacking energy: -237.566 Base-Backbone interact. energy: -0.209 local terms energy: -228.696949 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -63.845 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -750.223053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.223053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.223053 (E_RNA) where: Base-Base interactions energy: -519.235 where: short stacking energy: -238.736 Base-Backbone interact. energy: -0.214 local terms energy: -230.774504 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -63.484 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: 138 Temperature: 1.100000 Total energy: -715.936787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.936787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.936787 (E_RNA) where: Base-Base interactions energy: -494.663 where: short stacking energy: -206.083 Base-Backbone interact. energy: -1.133 local terms energy: -220.140116 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -625.968240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.968240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.968240 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -200.017 Base-Backbone interact. energy: -1.190 local terms energy: -205.990687 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -606.205301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.205301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205301 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -178.582 Base-Backbone interact. energy: 1.023 local terms energy: -215.434883 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -504.900397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.900397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.900397 (E_RNA) where: Base-Base interactions energy: -315.192 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.813 local terms energy: -188.895945 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -33.629 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: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -435.431435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.431435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.431435 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -124.871 Base-Backbone interact. energy: -1.665 local terms energy: -168.041466 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -27.307 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -228.588016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.588016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.588016 (E_RNA) where: Base-Base interactions energy: -94.120 where: short stacking energy: -70.435 Base-Backbone interact. energy: 7.365 local terms energy: -141.833019 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -32.344 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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -827.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.249190 (E_RNA) where: Base-Base interactions energy: -566.575 where: short stacking energy: -235.021 Base-Backbone interact. energy: 0.650 local terms energy: -261.323799 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -72.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -836.374613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.374613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.374613 (E_RNA) where: Base-Base interactions energy: -573.067 where: short stacking energy: -244.089 Base-Backbone interact. energy: -0.960 local terms energy: -262.347560 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -773.709604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.709604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.709604 (E_RNA) where: Base-Base interactions energy: -548.403 where: short stacking energy: -229.236 Base-Backbone interact. energy: -0.217 local terms energy: -225.089450 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -744.188679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.188679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.188679 (E_RNA) where: Base-Base interactions energy: -511.834 where: short stacking energy: -217.265 Base-Backbone interact. energy: 0.332 local terms energy: -232.686900 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -720.653516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.653516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.653516 (E_RNA) where: Base-Base interactions energy: -487.109 where: short stacking energy: -218.835 Base-Backbone interact. energy: -0.641 local terms energy: -232.903722 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -54.419 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -670.352846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.352846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.352846 (E_RNA) where: Base-Base interactions energy: -460.109 where: short stacking energy: -193.524 Base-Backbone interact. energy: -1.395 local terms energy: -208.849512 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.582 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -601.853509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853509 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -188.819 Base-Backbone interact. energy: -2.460 local terms energy: -205.331184 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -501.351325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.351325 (E_RNA) where: Base-Base interactions energy: -330.402 where: short stacking energy: -148.898 Base-Backbone interact. energy: 2.267 local terms energy: -173.216411 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -423.836193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.836193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.836193 (E_RNA) where: Base-Base interactions energy: -259.556 where: short stacking energy: -128.752 Base-Backbone interact. energy: 0.044 local terms energy: -164.324866 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -220.192635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.192635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.192635 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -61.360 Base-Backbone interact. energy: 1.675 local terms energy: -148.896183 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: 0.709 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -855.990039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.990039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.990039 (E_RNA) where: Base-Base interactions energy: -594.512 where: short stacking energy: -258.550 Base-Backbone interact. energy: -0.560 local terms energy: -260.917232 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -834.833827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.833827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.833827 (E_RNA) where: Base-Base interactions energy: -581.018 where: short stacking energy: -247.238 Base-Backbone interact. energy: 0.732 local terms energy: -254.547752 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -772.320243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.320243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.320243 (E_RNA) where: Base-Base interactions energy: -523.730 where: short stacking energy: -224.388 Base-Backbone interact. energy: -0.773 local terms energy: -247.817457 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -762.150396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.150396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.150396 (E_RNA) where: Base-Base interactions energy: -523.624 where: short stacking energy: -226.947 Base-Backbone interact. energy: -0.279 local terms energy: -238.247134 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -674.721557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.721557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.721557 (E_RNA) where: Base-Base interactions energy: -453.076 where: short stacking energy: -204.174 Base-Backbone interact. energy: -1.282 local terms energy: -220.363476 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -677.060611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.060611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.060611 (E_RNA) where: Base-Base interactions energy: -472.386 where: short stacking energy: -207.324 Base-Backbone interact. energy: 2.093 local terms energy: -206.767623 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -561.102437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.102437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.102437 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -159.945 Base-Backbone interact. energy: -1.862 local terms energy: -192.587208 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -28.893 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -500.909441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.909441 (E_RNA) where: Base-Base interactions energy: -319.765 where: short stacking energy: -152.248 Base-Backbone interact. energy: 0.108 local terms energy: -181.253056 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -441.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.341190 (E_RNA) where: Base-Base interactions energy: -276.471 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.578 local terms energy: -164.291874 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -15.663 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -286.212839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.212839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.212839 (E_RNA) where: Base-Base interactions energy: -139.715 where: short stacking energy: -96.962 Base-Backbone interact. energy: -1.594 local terms energy: -144.903298 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -857.011406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.011406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.011406 (E_RNA) where: Base-Base interactions energy: -580.096 where: short stacking energy: -266.448 Base-Backbone interact. energy: -0.670 local terms energy: -276.245572 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -80.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -840.160049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.160049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.160049 (E_RNA) where: Base-Base interactions energy: -572.641 where: short stacking energy: -254.708 Base-Backbone interact. energy: -0.641 local terms energy: -266.878569 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -78.573 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -769.891304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.891304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.891304 (E_RNA) where: Base-Base interactions energy: -536.010 where: short stacking energy: -232.806 Base-Backbone interact. energy: -0.827 local terms energy: -233.054616 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -783.419303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.419303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.419303 (E_RNA) where: Base-Base interactions energy: -547.691 where: short stacking energy: -237.996 Base-Backbone interact. energy: -0.874 local terms energy: -234.854392 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -698.996525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.996525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.996525 (E_RNA) where: Base-Base interactions energy: -478.183 where: short stacking energy: -209.010 Base-Backbone interact. energy: -1.910 local terms energy: -218.903841 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -676.110410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.110410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.110410 (E_RNA) where: Base-Base interactions energy: -450.017 where: short stacking energy: -213.783 Base-Backbone interact. energy: -0.513 local terms energy: -225.580768 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -60.484 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: 141 Temperature: 1.200000 Total energy: -603.160158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160158 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -185.891 Base-Backbone interact. energy: 1.524 local terms energy: -193.060163 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -41.739 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -439.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.669532 (E_RNA) where: Base-Base interactions energy: -278.990 where: short stacking energy: -127.594 Base-Backbone interact. energy: 1.930 local terms energy: -162.609804 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -448.479734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.479734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479734 (E_RNA) where: Base-Base interactions energy: -281.881 where: short stacking energy: -143.955 Base-Backbone interact. energy: 0.099 local terms energy: -166.698004 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -31.125 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -243.188235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.188235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.188235 (E_RNA) where: Base-Base interactions energy: -101.671 where: short stacking energy: -87.145 Base-Backbone interact. energy: -0.789 local terms energy: -140.729073 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -858.527098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.527098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.527098 (E_RNA) where: Base-Base interactions energy: -589.798 where: short stacking energy: -257.267 Base-Backbone interact. energy: -0.454 local terms energy: -268.275671 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -76.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -812.822915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.822915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.822915 (E_RNA) where: Base-Base interactions energy: -557.632 where: short stacking energy: -232.469 Base-Backbone interact. energy: -1.506 local terms energy: -253.685025 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -782.683120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.683120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.683120 (E_RNA) where: Base-Base interactions energy: -539.149 where: short stacking energy: -243.016 Base-Backbone interact. energy: 1.362 local terms energy: -244.896185 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -773.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.173501 (E_RNA) where: Base-Base interactions energy: -528.025 where: short stacking energy: -220.740 Base-Backbone interact. energy: -0.404 local terms energy: -244.744126 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -686.383717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.383717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.383717 (E_RNA) where: Base-Base interactions energy: -466.731 where: short stacking energy: -210.025 Base-Backbone interact. energy: -0.572 local terms energy: -219.080619 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -55.014 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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -668.655668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.655668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.655668 (E_RNA) where: Base-Base interactions energy: -447.139 where: short stacking energy: -196.380 Base-Backbone interact. energy: -1.111 local terms energy: -220.406429 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -558.551425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551425 (E_RNA) where: Base-Base interactions energy: -373.020 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.792 local terms energy: -184.739881 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -459.280205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280205 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -129.428 Base-Backbone interact. energy: -1.659 local terms energy: -154.017376 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -18.809 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -441.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.974288 (E_RNA) where: Base-Base interactions energy: -279.840 where: short stacking energy: -133.362 Base-Backbone interact. energy: 0.006 local terms energy: -162.140344 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -228.439531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.439531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.439531 (E_RNA) where: Base-Base interactions energy: -103.613 where: short stacking energy: -73.186 Base-Backbone interact. energy: -0.215 local terms energy: -124.611118 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -1.019 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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -847.948965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.948965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.948965 (E_RNA) where: Base-Base interactions energy: -578.642 where: short stacking energy: -262.314 Base-Backbone interact. energy: -0.419 local terms energy: -268.887309 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -77.204 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -829.305473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.305473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.305473 (E_RNA) where: Base-Base interactions energy: -574.074 where: short stacking energy: -248.479 Base-Backbone interact. energy: -0.685 local terms energy: -254.546417 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -78.205 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: 143 Temperature: 1.000000 Total energy: -774.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.334875 (E_RNA) where: Base-Base interactions energy: -532.897 where: short stacking energy: -230.270 Base-Backbone interact. energy: -1.704 local terms energy: -239.734173 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -781.126318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.126318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.126318 (E_RNA) where: Base-Base interactions energy: -538.130 where: short stacking energy: -232.863 Base-Backbone interact. energy: -1.082 local terms energy: -241.914409 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -64.255 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -706.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.064764 (E_RNA) where: Base-Base interactions energy: -469.114 where: short stacking energy: -213.385 Base-Backbone interact. energy: -0.044 local terms energy: -236.907362 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -56.317 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -699.627410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.627410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.627410 (E_RNA) where: Base-Base interactions energy: -494.920 where: short stacking energy: -212.297 Base-Backbone interact. energy: 0.768 local terms energy: -205.475608 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -561.924188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924188 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -174.050 Base-Backbone interact. energy: -2.020 local terms energy: -189.417170 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -458.519238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.519238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.519238 (E_RNA) where: Base-Base interactions energy: -279.339 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.849 local terms energy: -178.331472 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -477.216351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216351 (E_RNA) where: Base-Base interactions energy: -285.692 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.642 local terms energy: -190.883118 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -30.469 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -248.165018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.165018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.165018 (E_RNA) where: Base-Base interactions energy: -112.362 where: short stacking energy: -63.999 Base-Backbone interact. energy: -0.829 local terms energy: -134.973795 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -0.623 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -845.259517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.259517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.259517 (E_RNA) where: Base-Base interactions energy: -585.205 where: short stacking energy: -253.097 Base-Backbone interact. energy: -1.664 local terms energy: -258.390133 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -810.275547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.275547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.275547 (E_RNA) where: Base-Base interactions energy: -550.201 where: short stacking energy: -246.060 Base-Backbone interact. energy: -0.603 local terms energy: -259.472324 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -76.708 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -788.089158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.089158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.089158 (E_RNA) where: Base-Base interactions energy: -555.704 where: short stacking energy: -245.430 Base-Backbone interact. energy: -1.267 local terms energy: -231.117819 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -68.481 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -776.273661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.273661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.273661 (E_RNA) where: Base-Base interactions energy: -541.260 where: short stacking energy: -233.479 Base-Backbone interact. energy: -0.513 local terms energy: -234.500611 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -750.328015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.328015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.328015 (E_RNA) where: Base-Base interactions energy: -537.003 where: short stacking energy: -231.989 Base-Backbone interact. energy: -2.154 local terms energy: -211.171095 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -692.021961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.021961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.021961 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -207.100 Base-Backbone interact. energy: 1.059 local terms energy: -242.851702 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -591.043580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043580 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -176.492 Base-Backbone interact. energy: -1.264 local terms energy: -200.902670 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -499.753952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753952 (E_RNA) where: Base-Base interactions energy: -309.635 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.649 local terms energy: -189.470198 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -35.626 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -458.464820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.464820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.464820 (E_RNA) where: Base-Base interactions energy: -294.434 where: short stacking energy: -125.434 Base-Backbone interact. energy: -1.192 local terms energy: -162.838965 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -12.619 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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -205.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.620351 (E_RNA) where: Base-Base interactions energy: -84.335 where: short stacking energy: -72.916 Base-Backbone interact. energy: 4.694 local terms energy: -125.980000 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: 1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -839.693410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.693410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.693410 (E_RNA) where: Base-Base interactions energy: -584.524 where: short stacking energy: -259.158 Base-Backbone interact. energy: -0.993 local terms energy: -254.176672 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -74.676 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -799.651124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.651124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.651124 (E_RNA) where: Base-Base interactions energy: -542.617 where: short stacking energy: -254.812 Base-Backbone interact. energy: 0.216 local terms energy: -257.249835 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -808.646417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.646417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.646417 (E_RNA) where: Base-Base interactions energy: -559.701 where: short stacking energy: -248.862 Base-Backbone interact. energy: -1.208 local terms energy: -247.737703 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -69.632 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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -758.540746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.540746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.540746 (E_RNA) where: Base-Base interactions energy: -539.291 where: short stacking energy: -228.312 Base-Backbone interact. energy: -0.778 local terms energy: -218.471795 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -726.047680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.047680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.047680 (E_RNA) where: Base-Base interactions energy: -491.325 where: short stacking energy: -223.506 Base-Backbone interact. energy: -0.743 local terms energy: -233.979421 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -662.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.294756 (E_RNA) where: Base-Base interactions energy: -455.075 where: short stacking energy: -184.399 Base-Backbone interact. energy: -0.446 local terms energy: -206.773736 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -559.844169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844169 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.195 local terms energy: -185.087151 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -43.494 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -533.624999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624999 (E_RNA) where: Base-Base interactions energy: -347.176 where: short stacking energy: -166.862 Base-Backbone interact. energy: 0.459 local terms energy: -186.908397 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -492.857843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857843 (E_RNA) where: Base-Base interactions energy: -337.140 where: short stacking energy: -153.923 Base-Backbone interact. energy: -1.172 local terms energy: -154.546324 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -205.668789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.668789 (E_RNA) where: Base-Base interactions energy: -74.657 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.946 local terms energy: -130.065632 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -4.687 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -846.533690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.533690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.533690 (E_RNA) where: Base-Base interactions energy: -582.380 where: short stacking energy: -255.909 Base-Backbone interact. energy: -1.018 local terms energy: -263.135554 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -76.536 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -823.653181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.653181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.653181 (E_RNA) where: Base-Base interactions energy: -566.008 where: short stacking energy: -250.343 Base-Backbone interact. energy: -0.732 local terms energy: -256.912983 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -761.815327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.815327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.815327 (E_RNA) where: Base-Base interactions energy: -524.004 where: short stacking energy: -228.478 Base-Backbone interact. energy: -0.388 local terms energy: -237.423531 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -808.020593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.020593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.020593 (E_RNA) where: Base-Base interactions energy: -550.864 where: short stacking energy: -237.081 Base-Backbone interact. energy: -2.440 local terms energy: -254.716662 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -721.454658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.454658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.454658 (E_RNA) where: Base-Base interactions energy: -486.726 where: short stacking energy: -217.199 Base-Backbone interact. energy: -1.264 local terms energy: -233.464864 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -646.962644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.962644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.962644 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -202.899 Base-Backbone interact. energy: -0.102 local terms energy: -203.399528 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -574.119333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119333 (E_RNA) where: Base-Base interactions energy: -394.317 where: short stacking energy: -172.197 Base-Backbone interact. energy: -2.446 local terms energy: -177.356581 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -31.579 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: 146 Temperature: 1.250000 Total energy: -488.258837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.258837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.258837 (E_RNA) where: Base-Base interactions energy: -323.341 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.677 local terms energy: -164.240977 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -27.706 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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -464.702989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.702989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.702989 (E_RNA) where: Base-Base interactions energy: -294.519 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.645 local terms energy: -169.538888 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -222.068709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.068709 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -55.263 Base-Backbone interact. energy: -0.082 local terms energy: -141.041814 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: 11.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -841.538461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.538461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.538461 (E_RNA) where: Base-Base interactions energy: -578.211 where: short stacking energy: -253.446 Base-Backbone interact. energy: -0.309 local terms energy: -263.018296 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -762.552914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.552914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.552914 (E_RNA) where: Base-Base interactions energy: -521.097 where: short stacking energy: -218.086 Base-Backbone interact. energy: -0.496 local terms energy: -240.960301 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -62.488 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -796.162750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.162750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.162750 (E_RNA) where: Base-Base interactions energy: -544.570 where: short stacking energy: -225.532 Base-Backbone interact. energy: -0.920 local terms energy: -250.672529 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -781.922760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.922760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.922760 (E_RNA) where: Base-Base interactions energy: -539.866 where: short stacking energy: -227.654 Base-Backbone interact. energy: -0.894 local terms energy: -241.163018 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -68.953 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: 147 Temperature: 1.100000 Total energy: -696.444306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.444306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.444306 (E_RNA) where: Base-Base interactions energy: -476.497 where: short stacking energy: -204.104 Base-Backbone interact. energy: -1.540 local terms energy: -218.407042 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -59.193 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: 147 Temperature: 1.150000 Total energy: -665.378272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.378272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.378272 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -189.337 Base-Backbone interact. energy: -1.440 local terms energy: -213.107509 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -586.993156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.993156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993156 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -177.044 Base-Backbone interact. energy: 1.047 local terms energy: -200.151850 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -483.013531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.013531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.013531 (E_RNA) where: Base-Base interactions energy: -317.132 where: short stacking energy: -149.565 Base-Backbone interact. energy: 1.356 local terms energy: -167.238315 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -30.530 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -451.594387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.594387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.594387 (E_RNA) where: Base-Base interactions energy: -273.049 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.295 local terms energy: -178.251181 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -28.897 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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -213.514725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.514725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.514725 (E_RNA) where: Base-Base interactions energy: -75.352 where: short stacking energy: -66.778 Base-Backbone interact. energy: 4.715 local terms energy: -142.876958 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: 7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -841.917358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.917358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.917358 (E_RNA) where: Base-Base interactions energy: -584.304 where: short stacking energy: -260.979 Base-Backbone interact. energy: 0.423 local terms energy: -258.036641 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -782.227299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.227299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.227299 (E_RNA) where: Base-Base interactions energy: -536.969 where: short stacking energy: -242.877 Base-Backbone interact. energy: -0.261 local terms energy: -244.996796 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -790.865684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.865684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.865684 (E_RNA) where: Base-Base interactions energy: -540.539 where: short stacking energy: -229.311 Base-Backbone interact. energy: 0.459 local terms energy: -250.785526 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -72.961 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: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -772.309631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.309631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.309631 (E_RNA) where: Base-Base interactions energy: -535.113 where: short stacking energy: -251.267 Base-Backbone interact. energy: -1.539 local terms energy: -235.657857 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -719.769988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.769988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.769988 (E_RNA) where: Base-Base interactions energy: -481.776 where: short stacking energy: -208.810 Base-Backbone interact. energy: -0.801 local terms energy: -237.193357 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -703.861467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.861467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.861467 (E_RNA) where: Base-Base interactions energy: -492.196 where: short stacking energy: -223.905 Base-Backbone interact. energy: -0.784 local terms energy: -210.881093 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -60.114 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -570.863254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863254 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.868 local terms energy: -190.568665 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -488.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.305743 (E_RNA) where: Base-Base interactions energy: -313.975 where: short stacking energy: -141.120 Base-Backbone interact. energy: 0.193 local terms energy: -174.524484 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -470.430652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.430652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.430652 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -146.571 Base-Backbone interact. energy: 0.025 local terms energy: -165.927859 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -304.036022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.036022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.036022 (E_RNA) where: Base-Base interactions energy: -167.568 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.582 local terms energy: -135.885672 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -860.573769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.573769 (E_RNA) where: Base-Base interactions energy: -589.049 where: short stacking energy: -249.156 Base-Backbone interact. energy: -0.616 local terms energy: -270.908166 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -71.781 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -768.623737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.623737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.623737 (E_RNA) where: Base-Base interactions energy: -531.172 where: short stacking energy: -222.404 Base-Backbone interact. energy: -1.008 local terms energy: -236.443520 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -58.264 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -786.316113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.316113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.316113 (E_RNA) where: Base-Base interactions energy: -546.405 where: short stacking energy: -238.413 Base-Backbone interact. energy: -3.626 local terms energy: -236.285528 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -748.154366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.154366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.154366 (E_RNA) where: Base-Base interactions energy: -504.586 where: short stacking energy: -217.312 Base-Backbone interact. energy: -1.014 local terms energy: -242.554357 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -61.774 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -777.712985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.712985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.712985 (E_RNA) where: Base-Base interactions energy: -540.398 where: short stacking energy: -227.059 Base-Backbone interact. energy: -0.787 local terms energy: -236.528122 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -707.163898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.163898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.163898 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -223.655 Base-Backbone interact. energy: -1.309 local terms energy: -237.142562 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -601.138803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138803 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -176.887 Base-Backbone interact. energy: -1.721 local terms energy: -195.254577 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -519.439219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.439219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439219 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -149.260 Base-Backbone interact. energy: -1.210 local terms energy: -182.497763 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -496.701606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.701606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.701606 (E_RNA) where: Base-Base interactions energy: -327.135 where: short stacking energy: -164.600 Base-Backbone interact. energy: -1.859 local terms energy: -167.707621 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -295.510825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.510825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.510825 (E_RNA) where: Base-Base interactions energy: -172.125 where: short stacking energy: -82.581 Base-Backbone interact. energy: 1.744 local terms energy: -125.130448 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: 11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -864.315903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.315903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.315903 (E_RNA) where: Base-Base interactions energy: -602.375 where: short stacking energy: -262.033 Base-Backbone interact. energy: 1.199 local terms energy: -263.139521 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -78.350 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -797.056299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.056299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.056299 (E_RNA) where: Base-Base interactions energy: -541.532 where: short stacking energy: -246.215 Base-Backbone interact. energy: -0.116 local terms energy: -255.409050 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -804.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.117638 (E_RNA) where: Base-Base interactions energy: -562.061 where: short stacking energy: -253.961 Base-Backbone interact. energy: -1.000 local terms energy: -241.056653 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -764.449797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.449797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.449797 (E_RNA) where: Base-Base interactions energy: -520.705 where: short stacking energy: -241.287 Base-Backbone interact. energy: -1.351 local terms energy: -242.393966 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -58.170 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -744.986784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.986784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.986784 (E_RNA) where: Base-Base interactions energy: -503.948 where: short stacking energy: -228.465 Base-Backbone interact. energy: -0.502 local terms energy: -240.536511 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -673.556911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.556911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.556911 (E_RNA) where: Base-Base interactions energy: -459.798 where: short stacking energy: -189.952 Base-Backbone interact. energy: -0.654 local terms energy: -213.104285 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -523.767176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.767176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.767176 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.817 local terms energy: -190.790511 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -33.962 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -549.406636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406636 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.527 local terms energy: -185.367597 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -474.567969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.567969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.567969 (E_RNA) where: Base-Base interactions energy: -322.166 where: short stacking energy: -132.911 Base-Backbone interact. energy: -0.234 local terms energy: -152.167476 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -33.630 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -294.253546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.253546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.253546 (E_RNA) where: Base-Base interactions energy: -136.235 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.067 local terms energy: -157.951992 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -10.729 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: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -854.339188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.339188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.339188 (E_RNA) where: Base-Base interactions energy: -587.314 where: short stacking energy: -246.177 Base-Backbone interact. energy: -0.600 local terms energy: -266.425034 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -77.770 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -807.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.682606 (E_RNA) where: Base-Base interactions energy: -561.752 where: short stacking energy: -244.923 Base-Backbone interact. energy: -1.907 local terms energy: -244.022947 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -744.914752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.914752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.914752 (E_RNA) where: Base-Base interactions energy: -519.385 where: short stacking energy: -230.382 Base-Backbone interact. energy: -0.937 local terms energy: -224.593577 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -752.819227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.819227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.819227 (E_RNA) where: Base-Base interactions energy: -501.249 where: short stacking energy: -223.160 Base-Backbone interact. energy: -1.268 local terms energy: -250.302581 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -720.690232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.690232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.690232 (E_RNA) where: Base-Base interactions energy: -494.868 where: short stacking energy: -234.756 Base-Backbone interact. energy: -0.625 local terms energy: -225.197836 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -709.733305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.733305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.733305 (E_RNA) where: Base-Base interactions energy: -497.827 where: short stacking energy: -218.938 Base-Backbone interact. energy: -0.164 local terms energy: -211.741883 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -511.024562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024562 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.387 local terms energy: -189.684976 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -535.400013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400013 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -149.712 Base-Backbone interact. energy: 1.226 local terms energy: -178.439786 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -23.788 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -470.874604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.874604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.874604 (E_RNA) where: Base-Base interactions energy: -315.102 where: short stacking energy: -133.490 Base-Backbone interact. energy: 2.282 local terms energy: -158.054368 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -316.773622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.773622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.773622 (E_RNA) where: Base-Base interactions energy: -155.534 where: short stacking energy: -79.546 Base-Backbone interact. energy: -1.837 local terms energy: -159.403090 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -6.471 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: 152 Temperature: 0.900000 Total energy: -818.061429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.061429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.061429 (E_RNA) where: Base-Base interactions energy: -565.131 where: short stacking energy: -237.193 Base-Backbone interact. energy: -0.855 local terms energy: -252.076267 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -837.532022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.532022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.532022 (E_RNA) where: Base-Base interactions energy: -582.339 where: short stacking energy: -250.629 Base-Backbone interact. energy: -1.098 local terms energy: -254.094943 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -752.030808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.030808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.030808 (E_RNA) where: Base-Base interactions energy: -510.122 where: short stacking energy: -217.300 Base-Backbone interact. energy: -0.898 local terms energy: -241.011169 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -764.921327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.921327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.921327 (E_RNA) where: Base-Base interactions energy: -525.367 where: short stacking energy: -222.357 Base-Backbone interact. energy: -0.768 local terms energy: -238.786493 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -67.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -705.032344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.032344 (E_RNA) where: Base-Base interactions energy: -482.173 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.602 local terms energy: -222.257413 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -692.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.748781 (E_RNA) where: Base-Base interactions energy: -474.940 where: short stacking energy: -203.940 Base-Backbone interact. energy: -1.544 local terms energy: -216.265442 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -581.716985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716985 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -180.753 Base-Backbone interact. energy: -2.037 local terms energy: -168.034812 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -490.341918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.341918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.341918 (E_RNA) where: Base-Base interactions energy: -300.696 where: short stacking energy: -152.527 Base-Backbone interact. energy: -1.226 local terms energy: -188.419219 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -34.015 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: 152 Temperature: 1.300000 Total energy: -465.883348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.883348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883348 (E_RNA) where: Base-Base interactions energy: -298.172 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.787 local terms energy: -166.924508 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -19.339 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -328.140926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.140926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.140926 (E_RNA) where: Base-Base interactions energy: -173.841 where: short stacking energy: -85.669 Base-Backbone interact. energy: -1.501 local terms energy: -152.798885 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -829.314284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.314284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.314284 (E_RNA) where: Base-Base interactions energy: -574.251 where: short stacking energy: -249.697 Base-Backbone interact. energy: -1.420 local terms energy: -253.643877 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -840.844455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.844455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.844455 (E_RNA) where: Base-Base interactions energy: -576.707 where: short stacking energy: -265.227 Base-Backbone interact. energy: -0.749 local terms energy: -263.388596 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -78.115 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -764.484371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.484371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.484371 (E_RNA) where: Base-Base interactions energy: -524.927 where: short stacking energy: -229.627 Base-Backbone interact. energy: -0.453 local terms energy: -239.104745 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -750.581625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.581625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.581625 (E_RNA) where: Base-Base interactions energy: -512.686 where: short stacking energy: -223.961 Base-Backbone interact. energy: -2.078 local terms energy: -235.817709 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -700.621463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.621463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.621463 (E_RNA) where: Base-Base interactions energy: -459.835 where: short stacking energy: -203.113 Base-Backbone interact. energy: 0.395 local terms energy: -241.181970 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -58.533 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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -682.437167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.437167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.437167 (E_RNA) where: Base-Base interactions energy: -458.162 where: short stacking energy: -212.556 Base-Backbone interact. energy: -0.276 local terms energy: -223.999578 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -580.944577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944577 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -170.262 Base-Backbone interact. energy: 1.545 local terms energy: -199.352718 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -40.540 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -480.042786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.042786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.042786 (E_RNA) where: Base-Base interactions energy: -300.724 where: short stacking energy: -142.647 Base-Backbone interact. energy: 0.772 local terms energy: -180.091179 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -489.936963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.936963 (E_RNA) where: Base-Base interactions energy: -312.093 where: short stacking energy: -157.710 Base-Backbone interact. energy: 1.820 local terms energy: -179.664267 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -34.759 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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -325.360797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.360797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.360797 (E_RNA) where: Base-Base interactions energy: -173.956 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.498 local terms energy: -150.906789 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -863.995723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.995723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.995723 (E_RNA) where: Base-Base interactions energy: -609.774 where: short stacking energy: -259.415 Base-Backbone interact. energy: -0.359 local terms energy: -253.862712 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -72.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -810.490607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.490607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.490607 (E_RNA) where: Base-Base interactions energy: -555.157 where: short stacking energy: -243.437 Base-Backbone interact. energy: -1.035 local terms energy: -254.298636 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -68.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -765.518849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.518849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.518849 (E_RNA) where: Base-Base interactions energy: -525.705 where: short stacking energy: -224.128 Base-Backbone interact. energy: 0.006 local terms energy: -239.820017 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -743.095914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.095914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.095914 (E_RNA) where: Base-Base interactions energy: -496.683 where: short stacking energy: -199.345 Base-Backbone interact. energy: -0.301 local terms energy: -246.112284 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -698.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.318425 (E_RNA) where: Base-Base interactions energy: -476.480 where: short stacking energy: -223.262 Base-Backbone interact. energy: -0.573 local terms energy: -221.265098 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -687.932721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.932721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.932721 (E_RNA) where: Base-Base interactions energy: -467.506 where: short stacking energy: -197.830 Base-Backbone interact. energy: -1.180 local terms energy: -219.246350 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -50.038 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -618.981188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.981188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.981188 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -196.562 Base-Backbone interact. energy: -0.462 local terms energy: -198.735396 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -530.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009092 (E_RNA) where: Base-Base interactions energy: -334.609 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.878 local terms energy: -194.521665 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -462.395227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.395227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.395227 (E_RNA) where: Base-Base interactions energy: -286.662 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.938 local terms energy: -174.795585 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -17.780 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: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -310.957611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.957611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.957611 (E_RNA) where: Base-Base interactions energy: -174.731 where: short stacking energy: -89.683 Base-Backbone interact. energy: -1.185 local terms energy: -135.040784 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -863.268858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.268858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.268858 (E_RNA) where: Base-Base interactions energy: -588.729 where: short stacking energy: -257.008 Base-Backbone interact. energy: -1.048 local terms energy: -273.492755 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -78.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -810.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.658101 (E_RNA) where: Base-Base interactions energy: -570.503 where: short stacking energy: -239.440 Base-Backbone interact. energy: -0.907 local terms energy: -239.247962 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -753.441045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.441045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.441045 (E_RNA) where: Base-Base interactions energy: -520.220 where: short stacking energy: -226.288 Base-Backbone interact. energy: -0.341 local terms energy: -232.879463 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -63.958 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -746.358376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.358376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.358376 (E_RNA) where: Base-Base interactions energy: -518.135 where: short stacking energy: -213.694 Base-Backbone interact. energy: -1.780 local terms energy: -226.443095 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -705.356300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.356300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.356300 (E_RNA) where: Base-Base interactions energy: -468.459 where: short stacking energy: -202.439 Base-Backbone interact. energy: -0.905 local terms energy: -235.992484 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -676.201860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.201860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.201860 (E_RNA) where: Base-Base interactions energy: -456.110 where: short stacking energy: -186.588 Base-Backbone interact. energy: 0.277 local terms energy: -220.368954 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -597.490323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490323 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -182.291 Base-Backbone interact. energy: 0.078 local terms energy: -187.181597 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -39.700 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -513.159043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.159043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159043 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -167.724 Base-Backbone interact. energy: 0.267 local terms energy: -190.003570 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -440.219475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.219475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.219475 (E_RNA) where: Base-Base interactions energy: -284.397 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.768 local terms energy: -155.054419 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -332.542900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.542900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.542900 (E_RNA) where: Base-Base interactions energy: -205.236 where: short stacking energy: -108.313 Base-Backbone interact. energy: 1.910 local terms energy: -129.216556 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -21.852 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -863.019708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.019708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.019708 (E_RNA) where: Base-Base interactions energy: -584.688 where: short stacking energy: -261.413 Base-Backbone interact. energy: -1.593 local terms energy: -276.738911 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -80.300 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -814.265357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.265357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.265357 (E_RNA) where: Base-Base interactions energy: -557.992 where: short stacking energy: -235.625 Base-Backbone interact. energy: -1.312 local terms energy: -254.961625 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -759.493794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.493794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.493794 (E_RNA) where: Base-Base interactions energy: -521.019 where: short stacking energy: -221.906 Base-Backbone interact. energy: -0.544 local terms energy: -237.930433 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -731.689541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.689541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.689541 (E_RNA) where: Base-Base interactions energy: -502.506 where: short stacking energy: -242.635 Base-Backbone interact. energy: 1.760 local terms energy: -230.944077 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -727.252748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.252748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.252748 (E_RNA) where: Base-Base interactions energy: -511.161 where: short stacking energy: -227.243 Base-Backbone interact. energy: -0.703 local terms energy: -215.389093 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -690.230437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.230437 (E_RNA) where: Base-Base interactions energy: -470.867 where: short stacking energy: -200.402 Base-Backbone interact. energy: 0.752 local terms energy: -220.115091 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -56.751 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -592.201727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201727 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -164.688 Base-Backbone interact. energy: 0.567 local terms energy: -211.515098 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -38.630 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: 156 Temperature: 1.250000 Total energy: -533.260997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.260997 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.752 local terms energy: -183.437958 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -455.246601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.246601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.246601 (E_RNA) where: Base-Base interactions energy: -292.521 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.459 local terms energy: -162.267223 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -28.518 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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -347.783848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.783848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783848 (E_RNA) where: Base-Base interactions energy: -179.992 where: short stacking energy: -100.404 Base-Backbone interact. energy: -0.365 local terms energy: -167.426438 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -18.791 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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -874.200364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.200364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.200364 (E_RNA) where: Base-Base interactions energy: -618.238 where: short stacking energy: -272.726 Base-Backbone interact. energy: -0.438 local terms energy: -255.524922 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -76.312 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -833.045789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.045789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.045789 (E_RNA) where: Base-Base interactions energy: -576.610 where: short stacking energy: -252.162 Base-Backbone interact. energy: -0.038 local terms energy: -256.397770 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -768.430690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.430690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.430690 (E_RNA) where: Base-Base interactions energy: -519.354 where: short stacking energy: -240.141 Base-Backbone interact. energy: -0.353 local terms energy: -248.723747 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -729.098670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.098670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.098670 (E_RNA) where: Base-Base interactions energy: -487.507 where: short stacking energy: -209.197 Base-Backbone interact. energy: -1.129 local terms energy: -240.462272 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -760.486282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.486282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.486282 (E_RNA) where: Base-Base interactions energy: -531.462 where: short stacking energy: -245.835 Base-Backbone interact. energy: -1.848 local terms energy: -227.176118 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -68.870 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -678.904261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.904261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.904261 (E_RNA) where: Base-Base interactions energy: -466.910 where: short stacking energy: -214.014 Base-Backbone interact. energy: -1.063 local terms energy: -210.930433 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -60.017 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -574.019935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019935 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.060 local terms energy: -200.494692 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -596.224211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224211 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -179.909 Base-Backbone interact. energy: -0.413 local terms energy: -185.243360 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -475.982937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982937 (E_RNA) where: Base-Base interactions energy: -286.427 where: short stacking energy: -144.858 Base-Backbone interact. energy: 1.446 local terms energy: -191.001513 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -315.034069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.034069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.034069 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -88.202 Base-Backbone interact. energy: -2.198 local terms energy: -139.957903 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -862.515117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.515117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.515117 (E_RNA) where: Base-Base interactions energy: -597.877 where: short stacking energy: -270.393 Base-Backbone interact. energy: -0.338 local terms energy: -264.300190 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -76.911 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -829.469507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.469507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.469507 (E_RNA) where: Base-Base interactions energy: -578.871 where: short stacking energy: -234.648 Base-Backbone interact. energy: 0.197 local terms energy: -250.796435 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -69.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -777.646295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.646295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.646295 (E_RNA) where: Base-Base interactions energy: -532.315 where: short stacking energy: -225.867 Base-Backbone interact. energy: -0.683 local terms energy: -244.648388 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -741.221022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.221022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.221022 (E_RNA) where: Base-Base interactions energy: -501.311 where: short stacking energy: -230.384 Base-Backbone interact. energy: -0.925 local terms energy: -238.985331 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -726.603820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.603820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.603820 (E_RNA) where: Base-Base interactions energy: -494.605 where: short stacking energy: -215.535 Base-Backbone interact. energy: -0.887 local terms energy: -231.111742 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -57.697 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -687.143957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.143957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.143957 (E_RNA) where: Base-Base interactions energy: -471.343 where: short stacking energy: -207.205 Base-Backbone interact. energy: -0.206 local terms energy: -215.594367 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -52.864 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -574.179199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179199 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.602 local terms energy: -188.701349 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -615.836137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.836137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.836137 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -183.129 Base-Backbone interact. energy: -1.416 local terms energy: -200.546165 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -449.728161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.728161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.728161 (E_RNA) where: Base-Base interactions energy: -283.773 where: short stacking energy: -138.950 Base-Backbone interact. energy: -1.408 local terms energy: -164.546652 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -329.631076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.631076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.631076 (E_RNA) where: Base-Base interactions energy: -172.270 where: short stacking energy: -93.292 Base-Backbone interact. energy: 0.571 local terms energy: -157.932320 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -859.437452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.437452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.437452 (E_RNA) where: Base-Base interactions energy: -602.882 where: short stacking energy: -259.925 Base-Backbone interact. energy: -1.808 local terms energy: -254.747343 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -781.236425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.236425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.236425 (E_RNA) where: Base-Base interactions energy: -519.625 where: short stacking energy: -231.800 Base-Backbone interact. energy: -1.764 local terms energy: -259.847813 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -69.821 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -821.387330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.387330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.387330 (E_RNA) where: Base-Base interactions energy: -589.777 where: short stacking energy: -250.853 Base-Backbone interact. energy: -0.250 local terms energy: -231.360582 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -699.263631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.263631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.263631 (E_RNA) where: Base-Base interactions energy: -473.551 where: short stacking energy: -206.831 Base-Backbone interact. energy: -1.009 local terms energy: -224.704001 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -56.303 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -712.759545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.759545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.759545 (E_RNA) where: Base-Base interactions energy: -490.491 where: short stacking energy: -222.103 Base-Backbone interact. energy: -0.582 local terms energy: -221.686654 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -689.326367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.326367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.326367 (E_RNA) where: Base-Base interactions energy: -464.551 where: short stacking energy: -214.556 Base-Backbone interact. energy: -0.847 local terms energy: -223.928371 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -618.903250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.903250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.903250 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -161.059 Base-Backbone interact. energy: -1.099 local terms energy: -204.484864 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -584.025213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.025213 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -164.485 Base-Backbone interact. energy: -1.396 local terms energy: -188.479912 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -449.027697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.027697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.027697 (E_RNA) where: Base-Base interactions energy: -276.430 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.325 local terms energy: -172.272713 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -318.479733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.479733 (E_RNA) where: Base-Base interactions energy: -168.510 where: short stacking energy: -95.870 Base-Backbone interact. energy: -1.243 local terms energy: -148.726194 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -11.406 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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -863.783619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.783619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.783619 (E_RNA) where: Base-Base interactions energy: -596.085 where: short stacking energy: -267.138 Base-Backbone interact. energy: -0.164 local terms energy: -267.534232 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -781.824000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.824000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.824000 (E_RNA) where: Base-Base interactions energy: -547.741 where: short stacking energy: -228.588 Base-Backbone interact. energy: -0.645 local terms energy: -233.438110 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -789.992712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.992712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.992712 (E_RNA) where: Base-Base interactions energy: -547.454 where: short stacking energy: -229.651 Base-Backbone interact. energy: -1.210 local terms energy: -241.328572 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -732.906137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.906137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.906137 (E_RNA) where: Base-Base interactions energy: -494.208 where: short stacking energy: -211.231 Base-Backbone interact. energy: -2.468 local terms energy: -236.229483 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -697.525319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.525319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.525319 (E_RNA) where: Base-Base interactions energy: -452.023 where: short stacking energy: -202.472 Base-Backbone interact. energy: -0.741 local terms energy: -244.760997 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -654.560609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.560609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.560609 (E_RNA) where: Base-Base interactions energy: -456.127 where: short stacking energy: -198.722 Base-Backbone interact. energy: -1.061 local terms energy: -197.373038 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -608.139241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139241 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -187.938 Base-Backbone interact. energy: 0.156 local terms energy: -198.124913 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -564.149091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149091 (E_RNA) where: Base-Base interactions energy: -362.178 where: short stacking energy: -170.043 Base-Backbone interact. energy: -1.020 local terms energy: -200.951053 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -474.543658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.543658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543658 (E_RNA) where: Base-Base interactions energy: -293.119 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.510 local terms energy: -180.915105 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -26.194 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -352.267631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.267631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.267631 (E_RNA) where: Base-Base interactions energy: -197.806 where: short stacking energy: -98.254 Base-Backbone interact. energy: -1.593 local terms energy: -152.868573 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -11.071 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -860.312656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.312656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.312656 (E_RNA) where: Base-Base interactions energy: -597.338 where: short stacking energy: -266.610 Base-Backbone interact. energy: -0.311 local terms energy: -262.663277 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -827.529379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.529379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.529379 (E_RNA) where: Base-Base interactions energy: -582.222 where: short stacking energy: -249.483 Base-Backbone interact. energy: -0.301 local terms energy: -245.006137 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -761.827312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.827312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.827312 (E_RNA) where: Base-Base interactions energy: -529.993 where: short stacking energy: -222.962 Base-Backbone interact. energy: -0.805 local terms energy: -231.029655 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -734.253148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.253148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.253148 (E_RNA) where: Base-Base interactions energy: -492.651 where: short stacking energy: -241.419 Base-Backbone interact. energy: -0.735 local terms energy: -240.867674 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -702.656464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.656464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.656464 (E_RNA) where: Base-Base interactions energy: -458.320 where: short stacking energy: -208.841 Base-Backbone interact. energy: -0.983 local terms energy: -243.353429 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -618.323488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.323488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.323488 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -194.297 Base-Backbone interact. energy: 1.487 local terms energy: -208.690941 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -45.797 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -620.258539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.258539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.258539 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -179.891 Base-Backbone interact. energy: 1.605 local terms energy: -200.226830 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -567.293269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293269 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.185 local terms energy: -204.927164 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -447.752319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.752319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.752319 (E_RNA) where: Base-Base interactions energy: -293.279 where: short stacking energy: -128.754 Base-Backbone interact. energy: -2.186 local terms energy: -152.288265 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -16.382 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -345.217303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.217303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.217303 (E_RNA) where: Base-Base interactions energy: -184.861 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.194 local terms energy: -160.162545 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -15.648 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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -857.679934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.679934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.679934 (E_RNA) where: Base-Base interactions energy: -592.737 where: short stacking energy: -238.414 Base-Backbone interact. energy: -0.178 local terms energy: -264.765259 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -829.181298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.181298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.181298 (E_RNA) where: Base-Base interactions energy: -582.741 where: short stacking energy: -257.371 Base-Backbone interact. energy: -0.215 local terms energy: -246.225916 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -67.115 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -775.073110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.073110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.073110 (E_RNA) where: Base-Base interactions energy: -533.783 where: short stacking energy: -226.577 Base-Backbone interact. energy: -0.628 local terms energy: -240.662144 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -744.369130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.369130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.369130 (E_RNA) where: Base-Base interactions energy: -505.635 where: short stacking energy: -234.838 Base-Backbone interact. energy: -0.890 local terms energy: -237.844228 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -702.426406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.426406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.426406 (E_RNA) where: Base-Base interactions energy: -475.994 where: short stacking energy: -215.381 Base-Backbone interact. energy: -1.113 local terms energy: -225.319617 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -629.030562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.030562 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.328 local terms energy: -226.589535 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -44.627 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -640.226489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.226489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.226489 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -189.588 Base-Backbone interact. energy: -1.897 local terms energy: -212.414708 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -540.214220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214220 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.039 local terms energy: -163.939397 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -463.405210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.405210 (E_RNA) where: Base-Base interactions energy: -285.897 where: short stacking energy: -118.906 Base-Backbone interact. energy: -1.650 local terms energy: -175.857386 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -345.050121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.050121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.050121 (E_RNA) where: Base-Base interactions energy: -197.786 where: short stacking energy: -104.017 Base-Backbone interact. energy: 4.465 local terms energy: -151.729414 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -10.079 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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -850.545583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.545583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.545583 (E_RNA) where: Base-Base interactions energy: -593.519 where: short stacking energy: -257.484 Base-Backbone interact. energy: -0.925 local terms energy: -256.101633 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -811.282206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.282206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.282206 (E_RNA) where: Base-Base interactions energy: -558.762 where: short stacking energy: -230.143 Base-Backbone interact. energy: -0.389 local terms energy: -252.131631 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -769.112579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.112579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.112579 (E_RNA) where: Base-Base interactions energy: -525.149 where: short stacking energy: -230.995 Base-Backbone interact. energy: -1.053 local terms energy: -242.910046 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -698.801311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.801311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.801311 (E_RNA) where: Base-Base interactions energy: -467.998 where: short stacking energy: -206.780 Base-Backbone interact. energy: 0.016 local terms energy: -230.820096 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -59.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -691.757853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.757853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.757853 (E_RNA) where: Base-Base interactions energy: -457.292 where: short stacking energy: -199.571 Base-Backbone interact. energy: 0.172 local terms energy: -234.637846 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -57.176 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -660.472698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.472698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.472698 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -203.069 Base-Backbone interact. energy: 0.222 local terms energy: -226.366317 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -675.056123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.056123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.056123 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -186.868 Base-Backbone interact. energy: -0.420 local terms energy: -223.599475 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -558.370627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370627 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.574 local terms energy: -173.238796 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.260 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -438.691907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.691907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.691907 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.669 local terms energy: -168.079608 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -27.458 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -338.016394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.016394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.016394 (E_RNA) where: Base-Base interactions energy: -195.042 where: short stacking energy: -109.688 Base-Backbone interact. energy: 4.628 local terms energy: -147.602076 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -865.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.587612 (E_RNA) where: Base-Base interactions energy: -607.681 where: short stacking energy: -269.544 Base-Backbone interact. energy: -0.979 local terms energy: -256.927277 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -80.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -819.275263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.275263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.275263 (E_RNA) where: Base-Base interactions energy: -575.009 where: short stacking energy: -229.175 Base-Backbone interact. energy: -1.498 local terms energy: -242.767909 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -771.566154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.566154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.566154 (E_RNA) where: Base-Base interactions energy: -533.093 where: short stacking energy: -219.223 Base-Backbone interact. energy: -0.571 local terms energy: -237.902390 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -65.656 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -720.596679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.596679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.596679 (E_RNA) where: Base-Base interactions energy: -487.745 where: short stacking energy: -208.799 Base-Backbone interact. energy: 0.530 local terms energy: -233.381398 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -52.815 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -703.498920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.498920 (E_RNA) where: Base-Base interactions energy: -466.200 where: short stacking energy: -197.776 Base-Backbone interact. energy: 1.942 local terms energy: -239.240397 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -636.405554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.405554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.405554 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -188.318 Base-Backbone interact. energy: -0.147 local terms energy: -227.961590 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -686.575529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.575529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.575529 (E_RNA) where: Base-Base interactions energy: -466.730 where: short stacking energy: -219.227 Base-Backbone interact. energy: -0.292 local terms energy: -219.553764 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -576.175885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175885 (E_RNA) where: Base-Base interactions energy: -375.267 where: short stacking energy: -163.202 Base-Backbone interact. energy: 0.027 local terms energy: -200.935772 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -445.266109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.266109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.266109 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -116.591 Base-Backbone interact. energy: -0.493 local terms energy: -169.464100 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -387.914802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.914802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914802 (E_RNA) where: Base-Base interactions energy: -221.692 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.792 local terms energy: -165.430532 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -867.693609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.693609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.693609 (E_RNA) where: Base-Base interactions energy: -589.803 where: short stacking energy: -257.610 Base-Backbone interact. energy: -0.039 local terms energy: -277.851524 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -827.178007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.178007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.178007 (E_RNA) where: Base-Base interactions energy: -586.963 where: short stacking energy: -244.916 Base-Backbone interact. energy: -1.497 local terms energy: -238.718207 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -775.386694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.386694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.386694 (E_RNA) where: Base-Base interactions energy: -526.513 where: short stacking energy: -233.074 Base-Backbone interact. energy: -0.745 local terms energy: -248.128430 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -736.038078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.038078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.038078 (E_RNA) where: Base-Base interactions energy: -514.623 where: short stacking energy: -207.644 Base-Backbone interact. energy: -1.040 local terms energy: -220.374822 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -688.862249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.862249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.862249 (E_RNA) where: Base-Base interactions energy: -468.382 where: short stacking energy: -199.289 Base-Backbone interact. energy: -0.617 local terms energy: -219.863409 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -52.067 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -629.342178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.342178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.342178 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -192.986 Base-Backbone interact. energy: -0.202 local terms energy: -211.112819 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -656.942959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.942959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.942959 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -193.009 Base-Backbone interact. energy: -0.258 local terms energy: -226.394339 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -55.423 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -584.088015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088015 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -184.869 Base-Backbone interact. energy: 1.131 local terms energy: -184.525713 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -41.804 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -458.772628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.772628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772628 (E_RNA) where: Base-Base interactions energy: -303.986 where: short stacking energy: -148.904 Base-Backbone interact. energy: 0.837 local terms energy: -155.622726 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -21.762 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -353.714743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.714743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.714743 (E_RNA) where: Base-Base interactions energy: -192.467 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.691 local terms energy: -160.556265 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -871.524869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.524869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.524869 (E_RNA) where: Base-Base interactions energy: -606.115 where: short stacking energy: -264.023 Base-Backbone interact. energy: -0.742 local terms energy: -264.668400 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -76.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -811.422062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.422062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.422062 (E_RNA) where: Base-Base interactions energy: -564.869 where: short stacking energy: -242.185 Base-Backbone interact. energy: 2.101 local terms energy: -248.654181 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -68.918 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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -740.746222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.746222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.746222 (E_RNA) where: Base-Base interactions energy: -513.573 where: short stacking energy: -221.754 Base-Backbone interact. energy: -0.483 local terms energy: -226.689916 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -744.761949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.761949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.761949 (E_RNA) where: Base-Base interactions energy: -510.073 where: short stacking energy: -215.442 Base-Backbone interact. energy: -0.146 local terms energy: -234.542566 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -684.225081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.225081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.225081 (E_RNA) where: Base-Base interactions energy: -468.609 where: short stacking energy: -208.263 Base-Backbone interact. energy: -0.209 local terms energy: -215.407130 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -644.058291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.058291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.058291 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -205.440 Base-Backbone interact. energy: -0.335 local terms energy: -219.312822 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -665.166327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.166327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.166327 (E_RNA) where: Base-Base interactions energy: -447.665 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.215 local terms energy: -217.286307 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -560.604280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604280 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -156.878 Base-Backbone interact. energy: -1.553 local terms energy: -193.574325 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -40.020 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -453.738936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.738936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.738936 (E_RNA) where: Base-Base interactions energy: -306.594 where: short stacking energy: -139.100 Base-Backbone interact. energy: -1.071 local terms energy: -146.073695 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -351.730974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.730974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.730974 (E_RNA) where: Base-Base interactions energy: -195.780 where: short stacking energy: -100.325 Base-Backbone interact. energy: -1.241 local terms energy: -154.709680 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -864.215988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.215988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.215988 (E_RNA) where: Base-Base interactions energy: -604.898 where: short stacking energy: -269.763 Base-Backbone interact. energy: -0.178 local terms energy: -259.140504 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -76.231 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -809.394031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.394031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.394031 (E_RNA) where: Base-Base interactions energy: -553.011 where: short stacking energy: -224.529 Base-Backbone interact. energy: -0.604 local terms energy: -255.778809 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -68.975 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -759.869802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.869802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.869802 (E_RNA) where: Base-Base interactions energy: -533.834 where: short stacking energy: -233.930 Base-Backbone interact. energy: 0.887 local terms energy: -226.922938 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -754.191617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.191617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.191617 (E_RNA) where: Base-Base interactions energy: -505.360 where: short stacking energy: -217.593 Base-Backbone interact. energy: -0.326 local terms energy: -248.505262 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -687.038592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.038592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.038592 (E_RNA) where: Base-Base interactions energy: -456.763 where: short stacking energy: -209.421 Base-Backbone interact. energy: -0.649 local terms energy: -229.626926 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -662.444207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.444207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.444207 (E_RNA) where: Base-Base interactions energy: -449.533 where: short stacking energy: -201.307 Base-Backbone interact. energy: -0.941 local terms energy: -211.969589 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -599.028586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.028586 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.380 local terms energy: -205.446255 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -541.965287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965287 (E_RNA) where: Base-Base interactions energy: -371.294 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.861 local terms energy: -169.810300 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -451.507426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.507426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.507426 (E_RNA) where: Base-Base interactions energy: -275.867 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.348 local terms energy: -175.292385 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -35.383 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -315.959610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.959610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959610 (E_RNA) where: Base-Base interactions energy: -174.514 where: short stacking energy: -86.776 Base-Backbone interact. energy: -1.504 local terms energy: -139.941249 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -18.134 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: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -875.935748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.935748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.935748 (E_RNA) where: Base-Base interactions energy: -608.071 where: short stacking energy: -258.244 Base-Backbone interact. energy: -1.117 local terms energy: -266.748182 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -821.383852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.383852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.383852 (E_RNA) where: Base-Base interactions energy: -580.775 where: short stacking energy: -248.480 Base-Backbone interact. energy: -2.011 local terms energy: -238.597743 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -784.013424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.013424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.013424 (E_RNA) where: Base-Base interactions energy: -537.820 where: short stacking energy: -229.506 Base-Backbone interact. energy: -1.849 local terms energy: -244.344790 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -57.617 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: 168 Temperature: 1.050000 Total energy: -742.046916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.046916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.046916 (E_RNA) where: Base-Base interactions energy: -509.509 where: short stacking energy: -234.800 Base-Backbone interact. energy: -0.819 local terms energy: -231.718551 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -69.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -715.669996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.669996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.669996 (E_RNA) where: Base-Base interactions energy: -488.082 where: short stacking energy: -230.414 Base-Backbone interact. energy: -0.170 local terms energy: -227.418147 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -660.241567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.241567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.241567 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -207.927 Base-Backbone interact. energy: -0.618 local terms energy: -216.693114 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -605.325092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.325092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.325092 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.241 local terms energy: -224.130494 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -539.784010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.784010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.784010 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -141.423 Base-Backbone interact. energy: -1.140 local terms energy: -180.814203 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -370.931745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.931745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.931745 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -107.784 Base-Backbone interact. energy: 1.590 local terms energy: -141.835280 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -11.882 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -423.645873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.645873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.645873 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -126.820 Base-Backbone interact. energy: 3.773 local terms energy: -164.990048 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -884.816801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.816801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.816801 (E_RNA) where: Base-Base interactions energy: -609.932 where: short stacking energy: -260.280 Base-Backbone interact. energy: -1.342 local terms energy: -273.542867 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -80.150 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -812.494766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.494766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.494766 (E_RNA) where: Base-Base interactions energy: -571.474 where: short stacking energy: -237.614 Base-Backbone interact. energy: -1.211 local terms energy: -239.809775 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -786.539273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.539273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.539273 (E_RNA) where: Base-Base interactions energy: -550.829 where: short stacking energy: -232.667 Base-Backbone interact. energy: -0.697 local terms energy: -235.013418 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -741.285140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.285140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.285140 (E_RNA) where: Base-Base interactions energy: -509.379 where: short stacking energy: -227.166 Base-Backbone interact. energy: -0.553 local terms energy: -231.352918 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -696.545328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.545328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.545328 (E_RNA) where: Base-Base interactions energy: -473.525 where: short stacking energy: -221.880 Base-Backbone interact. energy: -1.532 local terms energy: -221.487943 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -673.454266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.454266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.454266 (E_RNA) where: Base-Base interactions energy: -463.259 where: short stacking energy: -196.439 Base-Backbone interact. energy: -2.164 local terms energy: -208.031638 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -594.181971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181971 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.384 local terms energy: -201.645042 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -566.051771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.051771 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -160.986 Base-Backbone interact. energy: 2.255 local terms energy: -197.086767 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -341.525023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.525023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.525023 (E_RNA) where: Base-Base interactions energy: -190.624 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.555 local terms energy: -150.346286 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -375.953400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.953400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.953400 (E_RNA) where: Base-Base interactions energy: -228.309 where: short stacking energy: -106.375 Base-Backbone interact. energy: -1.064 local terms energy: -146.581035 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -859.855362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.855362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.855362 (E_RNA) where: Base-Base interactions energy: -604.384 where: short stacking energy: -267.750 Base-Backbone interact. energy: -1.612 local terms energy: -253.858566 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -80.621 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -822.688122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.688122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.688122 (E_RNA) where: Base-Base interactions energy: -570.767 where: short stacking energy: -233.395 Base-Backbone interact. energy: -0.791 local terms energy: -251.129971 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -69.313 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -772.607795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.607795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.607795 (E_RNA) where: Base-Base interactions energy: -532.568 where: short stacking energy: -241.710 Base-Backbone interact. energy: -0.487 local terms energy: -239.553699 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -734.971446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.971446 (E_RNA) where: Base-Base interactions energy: -495.246 where: short stacking energy: -215.352 Base-Backbone interact. energy: -0.553 local terms energy: -239.172329 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -681.747430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.747430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.747430 (E_RNA) where: Base-Base interactions energy: -459.699 where: short stacking energy: -193.718 Base-Backbone interact. energy: -0.888 local terms energy: -221.160366 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -51.408 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -665.185973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.185973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.185973 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -194.280 Base-Backbone interact. energy: 0.089 local terms energy: -222.613320 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -57.797 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -572.603454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603454 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -181.311 Base-Backbone interact. energy: -1.632 local terms energy: -190.478953 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -34.639 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -576.743711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.743711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.743711 (E_RNA) where: Base-Base interactions energy: -386.204 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.484 local terms energy: -190.055974 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -31.473 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -412.821584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.821584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.821584 (E_RNA) where: Base-Base interactions energy: -277.761 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.180 local terms energy: -134.880233 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -318.200403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200403 (E_RNA) where: Base-Base interactions energy: -185.101 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.550 local terms energy: -132.549225 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 0.070 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -850.081765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.081765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.081765 (E_RNA) where: Base-Base interactions energy: -578.505 where: short stacking energy: -250.060 Base-Backbone interact. energy: -1.426 local terms energy: -270.151369 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -79.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -815.405369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.405369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.405369 (E_RNA) where: Base-Base interactions energy: -569.041 where: short stacking energy: -246.110 Base-Backbone interact. energy: -0.336 local terms energy: -246.028341 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -783.754040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.754040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.754040 (E_RNA) where: Base-Base interactions energy: -537.460 where: short stacking energy: -225.217 Base-Backbone interact. energy: -0.022 local terms energy: -246.272497 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -750.131555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.131555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.131555 (E_RNA) where: Base-Base interactions energy: -507.545 where: short stacking energy: -235.730 Base-Backbone interact. energy: -0.035 local terms energy: -242.551217 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -718.842847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.842847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.842847 (E_RNA) where: Base-Base interactions energy: -483.299 where: short stacking energy: -220.375 Base-Backbone interact. energy: -0.057 local terms energy: -235.487732 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -59.310 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -629.028289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.028289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.028289 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -182.117 Base-Backbone interact. energy: -0.582 local terms energy: -205.887195 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -575.828499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828499 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -178.330 Base-Backbone interact. energy: -0.833 local terms energy: -186.031919 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -595.940253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940253 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -178.792 Base-Backbone interact. energy: 2.454 local terms energy: -184.412539 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -45.194 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: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -430.915414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.915414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.915414 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -116.462 Base-Backbone interact. energy: -1.373 local terms energy: -167.364050 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -15.097 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -335.700949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.700949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.700949 (E_RNA) where: Base-Base interactions energy: -184.797 where: short stacking energy: -87.943 Base-Backbone interact. energy: 0.440 local terms energy: -151.344725 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -858.494563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.494563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.494563 (E_RNA) where: Base-Base interactions energy: -597.568 where: short stacking energy: -252.710 Base-Backbone interact. energy: -0.445 local terms energy: -260.481935 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -78.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -807.863276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.863276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.863276 (E_RNA) where: Base-Base interactions energy: -549.757 where: short stacking energy: -235.953 Base-Backbone interact. energy: 0.873 local terms energy: -258.978570 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -774.740136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.740136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.740136 (E_RNA) where: Base-Base interactions energy: -532.084 where: short stacking energy: -227.016 Base-Backbone interact. energy: -0.292 local terms energy: -242.363991 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -751.490778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.490778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.490778 (E_RNA) where: Base-Base interactions energy: -508.824 where: short stacking energy: -230.921 Base-Backbone interact. energy: -1.471 local terms energy: -241.195127 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -708.208468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.208468 (E_RNA) where: Base-Base interactions energy: -495.712 where: short stacking energy: -225.167 Base-Backbone interact. energy: -0.014 local terms energy: -212.482566 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -631.167316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.167316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.167316 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -204.748 Base-Backbone interact. energy: -0.772 local terms energy: -203.524226 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -578.932079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932079 (E_RNA) where: Base-Base interactions energy: -374.556 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.021 local terms energy: -204.354791 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -47.297 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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -540.878939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.878939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.878939 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.564 local terms energy: -176.525950 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -27.248 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: 172 Temperature: 1.300000 Total energy: -440.652350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.652350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.652350 (E_RNA) where: Base-Base interactions energy: -279.038 where: short stacking energy: -146.551 Base-Backbone interact. energy: -1.215 local terms energy: -160.399889 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -25.127 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -335.126423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.126423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.126423 (E_RNA) where: Base-Base interactions energy: -183.682 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.692 local terms energy: -150.752481 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -861.307970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.307970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.307970 (E_RNA) where: Base-Base interactions energy: -601.782 where: short stacking energy: -253.452 Base-Backbone interact. energy: -0.443 local terms energy: -259.082950 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -824.112521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.112521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.112521 (E_RNA) where: Base-Base interactions energy: -561.177 where: short stacking energy: -247.836 Base-Backbone interact. energy: 2.173 local terms energy: -265.108707 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -70.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -776.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.050882 (E_RNA) where: Base-Base interactions energy: -542.212 where: short stacking energy: -231.244 Base-Backbone interact. energy: -1.693 local terms energy: -232.146530 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -738.875545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.875545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.875545 (E_RNA) where: Base-Base interactions energy: -511.476 where: short stacking energy: -231.987 Base-Backbone interact. energy: -1.677 local terms energy: -225.722117 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -714.021023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.021023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.021023 (E_RNA) where: Base-Base interactions energy: -480.673 where: short stacking energy: -203.039 Base-Backbone interact. energy: -1.302 local terms energy: -232.045761 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -633.188702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.188702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.188702 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -182.304 Base-Backbone interact. energy: -1.438 local terms energy: -200.487856 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -43.249 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -614.518293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.518293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.518293 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -174.220 Base-Backbone interact. energy: 0.604 local terms energy: -206.204043 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -545.419642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.419642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419642 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.615 local terms energy: -188.095703 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -430.709505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.709505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.709505 (E_RNA) where: Base-Base interactions energy: -276.179 where: short stacking energy: -130.406 Base-Backbone interact. energy: 1.044 local terms energy: -155.573665 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -20.805 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -329.427902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.427902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.427902 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.748 local terms energy: -143.845614 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -11.981 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: 174 Temperature: 0.900000 Total energy: -855.908284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.908284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.908284 (E_RNA) where: Base-Base interactions energy: -595.751 where: short stacking energy: -255.668 Base-Backbone interact. energy: -0.008 local terms energy: -260.149382 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -79.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -818.490306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.490306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.490306 (E_RNA) where: Base-Base interactions energy: -564.589 where: short stacking energy: -241.477 Base-Backbone interact. energy: -1.839 local terms energy: -252.062397 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -797.504796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.504796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.504796 (E_RNA) where: Base-Base interactions energy: -551.396 where: short stacking energy: -252.472 Base-Backbone interact. energy: -2.149 local terms energy: -243.959422 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -73.756 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: 174 Temperature: 1.050000 Total energy: -739.781906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.781906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.781906 (E_RNA) where: Base-Base interactions energy: -516.887 where: short stacking energy: -228.202 Base-Backbone interact. energy: -1.077 local terms energy: -221.818000 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -697.636493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.636493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.636493 (E_RNA) where: Base-Base interactions energy: -471.815 where: short stacking energy: -202.324 Base-Backbone interact. energy: -1.339 local terms energy: -224.481946 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -55.825 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -686.039032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.039032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.039032 (E_RNA) where: Base-Base interactions energy: -453.446 where: short stacking energy: -203.081 Base-Backbone interact. energy: -0.511 local terms energy: -232.082661 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -62.318 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -556.610532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610532 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -156.934 Base-Backbone interact. energy: -1.005 local terms energy: -186.775649 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -564.609851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609851 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -164.766 Base-Backbone interact. energy: 0.058 local terms energy: -167.347274 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -411.085349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.085349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.085349 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.823 local terms energy: -171.842383 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -22.449 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -318.100148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.100148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.100148 (E_RNA) where: Base-Base interactions energy: -183.123 where: short stacking energy: -80.079 Base-Backbone interact. energy: 2.232 local terms energy: -137.209122 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -5.867 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: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -850.491177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.491177 (E_RNA) where: Base-Base interactions energy: -583.628 where: short stacking energy: -257.521 Base-Backbone interact. energy: 0.948 local terms energy: -267.810997 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -810.575958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.575958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.575958 (E_RNA) where: Base-Base interactions energy: -572.393 where: short stacking energy: -237.309 Base-Backbone interact. energy: -1.416 local terms energy: -236.766601 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -777.107273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.107273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.107273 (E_RNA) where: Base-Base interactions energy: -535.659 where: short stacking energy: -255.064 Base-Backbone interact. energy: -1.926 local terms energy: -239.521826 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -738.880500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.880500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.880500 (E_RNA) where: Base-Base interactions energy: -509.747 where: short stacking energy: -220.572 Base-Backbone interact. energy: -0.607 local terms energy: -228.526364 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -712.895880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.895880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.895880 (E_RNA) where: Base-Base interactions energy: -477.838 where: short stacking energy: -208.695 Base-Backbone interact. energy: -1.423 local terms energy: -233.634542 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -53.998 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -696.054791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.054791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.054791 (E_RNA) where: Base-Base interactions energy: -465.773 where: short stacking energy: -214.539 Base-Backbone interact. energy: -0.094 local terms energy: -230.188343 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -58.192 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -535.253639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.253639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253639 (E_RNA) where: Base-Base interactions energy: -340.160 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.997 local terms energy: -194.096720 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -34.875 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -619.701644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.701644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.701644 (E_RNA) where: Base-Base interactions energy: -419.576 where: short stacking energy: -180.821 Base-Backbone interact. energy: -0.354 local terms energy: -199.771580 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -409.822071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.822071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.822071 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.663 local terms energy: -160.941866 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -17.988 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -353.413041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.413041 (E_RNA) where: Base-Base interactions energy: -180.723 where: short stacking energy: -96.959 Base-Backbone interact. energy: 3.306 local terms energy: -175.996277 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -861.604451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.604451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.604451 (E_RNA) where: Base-Base interactions energy: -590.331 where: short stacking energy: -252.405 Base-Backbone interact. energy: -1.060 local terms energy: -270.213656 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -79.384 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -808.430835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.430835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.430835 (E_RNA) where: Base-Base interactions energy: -565.999 where: short stacking energy: -248.359 Base-Backbone interact. energy: -0.179 local terms energy: -242.253375 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -777.485854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.485854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.485854 (E_RNA) where: Base-Base interactions energy: -522.581 where: short stacking energy: -241.862 Base-Backbone interact. energy: -0.605 local terms energy: -254.299771 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -763.405224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.405224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.405224 (E_RNA) where: Base-Base interactions energy: -518.997 where: short stacking energy: -231.039 Base-Backbone interact. energy: 1.268 local terms energy: -245.676365 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -720.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.549792 (E_RNA) where: Base-Base interactions energy: -478.861 where: short stacking energy: -213.042 Base-Backbone interact. energy: -1.470 local terms energy: -240.219087 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -664.154405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.154405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.154405 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.232 local terms energy: -210.515818 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -48.899 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -618.959346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.959346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.959346 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -183.361 Base-Backbone interact. energy: -2.958 local terms energy: -203.695900 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -40.841 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: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -494.118040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.118040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.118040 (E_RNA) where: Base-Base interactions energy: -332.958 where: short stacking energy: -146.169 Base-Backbone interact. energy: -1.374 local terms energy: -159.785305 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.889 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -402.437465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.437465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.437465 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.965 local terms energy: -170.815172 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -365.061211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.061211 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -111.583 Base-Backbone interact. energy: 0.492 local terms energy: -151.999955 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -17.408 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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -866.472845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.472845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.472845 (E_RNA) where: Base-Base interactions energy: -595.034 where: short stacking energy: -257.277 Base-Backbone interact. energy: -1.269 local terms energy: -270.170598 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -814.659190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.659190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.659190 (E_RNA) where: Base-Base interactions energy: -564.550 where: short stacking energy: -254.785 Base-Backbone interact. energy: 0.075 local terms energy: -250.184741 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -765.927120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.927120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.927120 (E_RNA) where: Base-Base interactions energy: -522.308 where: short stacking energy: -238.471 Base-Backbone interact. energy: -0.439 local terms energy: -243.179544 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -68.895 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: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -743.367310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.367310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.367310 (E_RNA) where: Base-Base interactions energy: -509.602 where: short stacking energy: -240.943 Base-Backbone interact. energy: -2.727 local terms energy: -231.038321 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -63.723 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: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -701.937368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.937368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.937368 (E_RNA) where: Base-Base interactions energy: -464.710 where: short stacking energy: -201.801 Base-Backbone interact. energy: -0.669 local terms energy: -236.558520 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -61.574 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -654.432966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.432966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.432966 (E_RNA) where: Base-Base interactions energy: -447.911 where: short stacking energy: -207.414 Base-Backbone interact. energy: 0.088 local terms energy: -206.609965 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -599.528428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.528428 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -179.788 Base-Backbone interact. energy: 1.514 local terms energy: -206.479675 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -41.442 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -525.581082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.581082 (E_RNA) where: Base-Base interactions energy: -338.712 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.224 local terms energy: -186.645813 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -401.519023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.519023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.519023 (E_RNA) where: Base-Base interactions energy: -226.067 where: short stacking energy: -106.699 Base-Backbone interact. energy: -1.599 local terms energy: -173.852413 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -35.777 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -356.988941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.988941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.988941 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -119.863 Base-Backbone interact. energy: -0.440 local terms energy: -148.463545 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -861.390266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.390266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.390266 (E_RNA) where: Base-Base interactions energy: -587.878 where: short stacking energy: -253.346 Base-Backbone interact. energy: -0.373 local terms energy: -273.138999 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -78.866 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -815.799737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.799737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.799737 (E_RNA) where: Base-Base interactions energy: -568.959 where: short stacking energy: -237.133 Base-Backbone interact. energy: -0.757 local terms energy: -246.083440 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -759.645555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.645555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.645555 (E_RNA) where: Base-Base interactions energy: -525.439 where: short stacking energy: -236.821 Base-Backbone interact. energy: 1.258 local terms energy: -235.464571 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -743.816763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.816763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.816763 (E_RNA) where: Base-Base interactions energy: -504.997 where: short stacking energy: -229.411 Base-Backbone interact. energy: -2.003 local terms energy: -236.816976 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -702.428966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.428966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.428966 (E_RNA) where: Base-Base interactions energy: -469.606 where: short stacking energy: -214.880 Base-Backbone interact. energy: -0.666 local terms energy: -232.157462 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -653.023836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.023836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.023836 (E_RNA) where: Base-Base interactions energy: -447.186 where: short stacking energy: -187.854 Base-Backbone interact. energy: -0.568 local terms energy: -205.270509 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -573.552797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552797 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.716 local terms energy: -190.913718 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -583.230634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230634 (E_RNA) where: Base-Base interactions energy: -375.171 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.741 local terms energy: -207.318439 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -44.828 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -339.290588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.290588 (E_RNA) where: Base-Base interactions energy: -191.143 where: short stacking energy: -92.337 Base-Backbone interact. energy: 0.032 local terms energy: -148.179628 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: 0.410 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -434.220204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.220204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.220204 (E_RNA) where: Base-Base interactions energy: -292.463 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.077 local terms energy: -141.680784 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -19.995 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -861.133344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.133344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.133344 (E_RNA) where: Base-Base interactions energy: -596.213 where: short stacking energy: -259.799 Base-Backbone interact. energy: -0.389 local terms energy: -264.530571 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -830.093909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.093909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.093909 (E_RNA) where: Base-Base interactions energy: -569.057 where: short stacking energy: -236.571 Base-Backbone interact. energy: -1.786 local terms energy: -259.250679 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -68.504 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -764.937740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.937740 (E_RNA) where: Base-Base interactions energy: -521.123 where: short stacking energy: -243.389 Base-Backbone interact. energy: -0.158 local terms energy: -243.656338 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -759.927466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.927466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.927466 (E_RNA) where: Base-Base interactions energy: -515.445 where: short stacking energy: -216.796 Base-Backbone interact. energy: -1.199 local terms energy: -243.282915 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -716.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.609465 (E_RNA) where: Base-Base interactions energy: -493.595 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.826 local terms energy: -222.188479 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -597.195664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.195664 (E_RNA) where: Base-Base interactions energy: -404.121 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.270 local terms energy: -192.804957 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -37.162 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -656.036814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.036814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.036814 (E_RNA) where: Base-Base interactions energy: -454.582 where: short stacking energy: -204.066 Base-Backbone interact. energy: -1.288 local terms energy: -200.166456 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -52.013 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -571.613197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613197 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.012 local terms energy: -182.736121 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -33.082 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -376.583964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.583964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.583964 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.532 local terms energy: -151.279099 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.734812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.734812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.734812 (E_RNA) where: Base-Base interactions energy: -276.106 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.580 local terms energy: -165.048897 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -11.608 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -864.720481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.720481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.720481 (E_RNA) where: Base-Base interactions energy: -578.509 where: short stacking energy: -269.460 Base-Backbone interact. energy: -1.361 local terms energy: -284.849948 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -79.211 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -813.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.458395 (E_RNA) where: Base-Base interactions energy: -571.332 where: short stacking energy: -237.449 Base-Backbone interact. energy: -0.798 local terms energy: -241.328489 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -67.208 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: 180 Temperature: 1.000000 Total energy: -766.802084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.802084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.802084 (E_RNA) where: Base-Base interactions energy: -514.110 where: short stacking energy: -214.672 Base-Backbone interact. energy: -0.061 local terms energy: -252.630525 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -725.346392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.346392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.346392 (E_RNA) where: Base-Base interactions energy: -485.729 where: short stacking energy: -233.356 Base-Backbone interact. energy: -1.661 local terms energy: -237.956359 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -60.629 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -698.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.933958 (E_RNA) where: Base-Base interactions energy: -474.350 where: short stacking energy: -215.888 Base-Backbone interact. energy: -0.935 local terms energy: -223.649526 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -608.960887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.960887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960887 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -186.298 Base-Backbone interact. energy: -1.948 local terms energy: -198.874226 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -47.272 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -650.872643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.872643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.872643 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -189.390 Base-Backbone interact. energy: -1.345 local terms energy: -217.546516 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -51.218 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -573.850803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850803 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -176.610 Base-Backbone interact. energy: 2.840 local terms energy: -185.163351 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -483.176586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.176586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.176586 (E_RNA) where: Base-Base interactions energy: -301.332 where: short stacking energy: -151.448 Base-Backbone interact. energy: 0.412 local terms energy: -182.256459 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.334 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -341.820117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.820117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.820117 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -94.372 Base-Backbone interact. energy: -1.261 local terms energy: -153.239111 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -872.669987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.669987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.669987 (E_RNA) where: Base-Base interactions energy: -602.583 where: short stacking energy: -255.967 Base-Backbone interact. energy: -1.753 local terms energy: -268.334239 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -819.584886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.584886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.584886 (E_RNA) where: Base-Base interactions energy: -571.600 where: short stacking energy: -243.283 Base-Backbone interact. energy: -2.736 local terms energy: -245.249215 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -778.995218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.995218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.995218 (E_RNA) where: Base-Base interactions energy: -539.183 where: short stacking energy: -232.993 Base-Backbone interact. energy: -1.231 local terms energy: -238.581381 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -731.791779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.791779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.791779 (E_RNA) where: Base-Base interactions energy: -502.069 where: short stacking energy: -207.844 Base-Backbone interact. energy: -0.492 local terms energy: -229.231351 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -711.255426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.255426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.255426 (E_RNA) where: Base-Base interactions energy: -480.231 where: short stacking energy: -216.777 Base-Backbone interact. energy: 0.740 local terms energy: -231.764036 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -66.471 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -659.852556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.852556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.852556 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -204.044 Base-Backbone interact. energy: -1.325 local terms energy: -214.537406 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -603.199024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.199024 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.660 local terms energy: -189.103873 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -599.060293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060293 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -181.399 Base-Backbone interact. energy: -0.940 local terms energy: -201.230888 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -474.817251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.817251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.817251 (E_RNA) where: Base-Base interactions energy: -304.096 where: short stacking energy: -132.220 Base-Backbone interact. energy: 0.520 local terms energy: -171.241309 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -328.937767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.937767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.937767 (E_RNA) where: Base-Base interactions energy: -165.724 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.621 local terms energy: -162.593041 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -867.839122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.839122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.839122 (E_RNA) where: Base-Base interactions energy: -594.330 where: short stacking energy: -257.722 Base-Backbone interact. energy: -0.268 local terms energy: -273.241615 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -80.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -813.173472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.173472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.173472 (E_RNA) where: Base-Base interactions energy: -555.766 where: short stacking energy: -244.819 Base-Backbone interact. energy: -1.059 local terms energy: -256.348136 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -76.600 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -783.749066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.749066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.749066 (E_RNA) where: Base-Base interactions energy: -534.050 where: short stacking energy: -243.311 Base-Backbone interact. energy: -1.290 local terms energy: -248.408431 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -72.817 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -738.217619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.217619 (E_RNA) where: Base-Base interactions energy: -496.271 where: short stacking energy: -235.166 Base-Backbone interact. energy: -0.831 local terms energy: -241.115901 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -693.289256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.289256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.289256 (E_RNA) where: Base-Base interactions energy: -483.285 where: short stacking energy: -220.024 Base-Backbone interact. energy: -1.208 local terms energy: -208.795886 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -674.553816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.553816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.553816 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -197.883 Base-Backbone interact. energy: -1.991 local terms energy: -222.056510 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -558.145006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145006 (E_RNA) where: Base-Base interactions energy: -363.634 where: short stacking energy: -157.157 Base-Backbone interact. energy: -1.112 local terms energy: -193.399067 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -25.694 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -646.243254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.243254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.243254 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -182.413 Base-Backbone interact. energy: -0.568 local terms energy: -197.557574 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -46.501 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -454.371095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.371095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.371095 (E_RNA) where: Base-Base interactions energy: -293.100 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.878 local terms energy: -160.393236 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -330.981629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.981629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.981629 (E_RNA) where: Base-Base interactions energy: -182.621 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.727 local terms energy: -147.634184 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -868.127621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.127621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.127621 (E_RNA) where: Base-Base interactions energy: -594.149 where: short stacking energy: -270.117 Base-Backbone interact. energy: 0.309 local terms energy: -274.287256 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -821.263075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.263075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.263075 (E_RNA) where: Base-Base interactions energy: -554.292 where: short stacking energy: -246.169 Base-Backbone interact. energy: -1.085 local terms energy: -265.886419 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -762.946281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.946281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.946281 (E_RNA) where: Base-Base interactions energy: -521.241 where: short stacking energy: -223.433 Base-Backbone interact. energy: -0.564 local terms energy: -241.140717 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -738.564837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.564837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.564837 (E_RNA) where: Base-Base interactions energy: -502.348 where: short stacking energy: -220.430 Base-Backbone interact. energy: -0.685 local terms energy: -235.531316 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -692.139739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.139739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.139739 (E_RNA) where: Base-Base interactions energy: -467.596 where: short stacking energy: -217.300 Base-Backbone interact. energy: -0.746 local terms energy: -223.798596 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -56.626 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -647.377114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.377114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.377114 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -187.018 Base-Backbone interact. energy: -0.077 local terms energy: -202.789227 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -561.689993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.689993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689993 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -168.338 Base-Backbone interact. energy: -1.967 local terms energy: -181.103440 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -24.711 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -637.214495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.214495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.214495 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -190.959 Base-Backbone interact. energy: -0.846 local terms energy: -192.576540 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -42.314 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -482.495335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.495335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.495335 (E_RNA) where: Base-Base interactions energy: -311.014 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.631 local terms energy: -170.850386 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -325.720462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.720462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.720462 (E_RNA) where: Base-Base interactions energy: -189.003 where: short stacking energy: -85.351 Base-Backbone interact. energy: 2.142 local terms energy: -138.859883 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: 2.005 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -868.301553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.301553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.301553 (E_RNA) where: Base-Base interactions energy: -600.954 where: short stacking energy: -273.936 Base-Backbone interact. energy: -0.264 local terms energy: -267.083968 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -82.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -824.144285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.144285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.144285 (E_RNA) where: Base-Base interactions energy: -563.872 where: short stacking energy: -230.016 Base-Backbone interact. energy: -1.085 local terms energy: -259.187126 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -793.098250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.098250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.098250 (E_RNA) where: Base-Base interactions energy: -536.872 where: short stacking energy: -236.016 Base-Backbone interact. energy: -0.565 local terms energy: -255.661011 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -752.850242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.850242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.850242 (E_RNA) where: Base-Base interactions energy: -515.501 where: short stacking energy: -222.497 Base-Backbone interact. energy: -0.273 local terms energy: -237.076856 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -63.366 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -695.303543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.303543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.303543 (E_RNA) where: Base-Base interactions energy: -463.857 where: short stacking energy: -200.966 Base-Backbone interact. energy: -0.637 local terms energy: -230.809517 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -52.491 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: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -683.103738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.103738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.103738 (E_RNA) where: Base-Base interactions energy: -457.720 where: short stacking energy: -202.829 Base-Backbone interact. energy: -0.517 local terms energy: -224.866016 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -644.901553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.901553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.901553 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -193.232 Base-Backbone interact. energy: -0.535 local terms energy: -203.248210 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -518.201994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201994 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -146.842 Base-Backbone interact. energy: 0.597 local terms energy: -174.150517 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -23.915 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -454.016796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.016796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.016796 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -124.890 Base-Backbone interact. energy: 0.416 local terms energy: -171.744037 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -19.104 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: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -329.979338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.979338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.979338 (E_RNA) where: Base-Base interactions energy: -171.810 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.880 local terms energy: -157.289180 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -9.919 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -862.151360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.151360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.151360 (E_RNA) where: Base-Base interactions energy: -594.575 where: short stacking energy: -250.989 Base-Backbone interact. energy: -0.483 local terms energy: -267.093617 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -75.544 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: 185 Temperature: 0.950000 Total energy: -835.844504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.844504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.844504 (E_RNA) where: Base-Base interactions energy: -579.418 where: short stacking energy: -244.844 Base-Backbone interact. energy: -1.274 local terms energy: -255.151938 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -777.313604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.313604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.313604 (E_RNA) where: Base-Base interactions energy: -534.451 where: short stacking energy: -227.019 Base-Backbone interact. energy: -0.538 local terms energy: -242.324617 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -726.606766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.606766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.606766 (E_RNA) where: Base-Base interactions energy: -474.370 where: short stacking energy: -211.554 Base-Backbone interact. energy: -1.756 local terms energy: -250.480107 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -66.177 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -682.252982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.252982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.252982 (E_RNA) where: Base-Base interactions energy: -454.539 where: short stacking energy: -207.870 Base-Backbone interact. energy: -0.292 local terms energy: -227.421705 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -56.460 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -675.283951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.283951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.283951 (E_RNA) where: Base-Base interactions energy: -465.555 where: short stacking energy: -182.285 Base-Backbone interact. energy: -1.292 local terms energy: -208.436740 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -642.537775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.537775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.537775 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -206.255 Base-Backbone interact. energy: -1.569 local terms energy: -202.425949 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -465.081232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.081232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.081232 (E_RNA) where: Base-Base interactions energy: -290.813 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.563 local terms energy: -173.705287 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -36.069 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -515.720503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720503 (E_RNA) where: Base-Base interactions energy: -347.793 where: short stacking energy: -144.584 Base-Backbone interact. energy: -1.474 local terms energy: -166.453538 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -331.333852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.333852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.333852 (E_RNA) where: Base-Base interactions energy: -190.335 where: short stacking energy: -96.569 Base-Backbone interact. energy: -0.290 local terms energy: -140.708920 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -3.261 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: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -860.855480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.855480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.855480 (E_RNA) where: Base-Base interactions energy: -594.359 where: short stacking energy: -248.404 Base-Backbone interact. energy: -0.645 local terms energy: -265.851696 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -841.426328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.426328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.426328 (E_RNA) where: Base-Base interactions energy: -583.218 where: short stacking energy: -242.899 Base-Backbone interact. energy: -0.770 local terms energy: -257.437486 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -70.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -772.938679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.938679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.938679 (E_RNA) where: Base-Base interactions energy: -541.871 where: short stacking energy: -229.502 Base-Backbone interact. energy: 0.933 local terms energy: -232.000725 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -64.956 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -763.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.109818 (E_RNA) where: Base-Base interactions energy: -530.435 where: short stacking energy: -249.799 Base-Backbone interact. energy: -0.552 local terms energy: -232.122682 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -75.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -729.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.557856 (E_RNA) where: Base-Base interactions energy: -505.568 where: short stacking energy: -207.298 Base-Backbone interact. energy: -1.236 local terms energy: -222.754464 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -696.155318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.155318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.155318 (E_RNA) where: Base-Base interactions energy: -483.289 where: short stacking energy: -221.543 Base-Backbone interact. energy: -0.007 local terms energy: -212.859193 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -62.628 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: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -672.589786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.589786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.589786 (E_RNA) where: Base-Base interactions energy: -469.565 where: short stacking energy: -200.492 Base-Backbone interact. energy: -1.457 local terms energy: -201.567221 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -472.917825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917825 (E_RNA) where: Base-Base interactions energy: -281.122 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.196 local terms energy: -191.599891 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -500.554267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.554267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.554267 (E_RNA) where: Base-Base interactions energy: -330.815 where: short stacking energy: -153.346 Base-Backbone interact. energy: -2.871 local terms energy: -166.867909 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -331.531457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.531457 (E_RNA) where: Base-Base interactions energy: -177.927 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.834 local terms energy: -152.770385 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -6.386 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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -868.072495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.072495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.072495 (E_RNA) where: Base-Base interactions energy: -604.969 where: short stacking energy: -261.126 Base-Backbone interact. energy: -0.897 local terms energy: -262.207112 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -76.012 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: 187 Temperature: 0.950000 Total energy: -832.536260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.536260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.536260 (E_RNA) where: Base-Base interactions energy: -590.578 where: short stacking energy: -251.020 Base-Backbone interact. energy: -1.221 local terms energy: -240.736396 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -756.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.825414 (E_RNA) where: Base-Base interactions energy: -524.205 where: short stacking energy: -225.765 Base-Backbone interact. energy: -0.772 local terms energy: -231.847830 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -743.642452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.642452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.642452 (E_RNA) where: Base-Base interactions energy: -502.284 where: short stacking energy: -226.291 Base-Backbone interact. energy: 1.982 local terms energy: -243.340027 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -727.328617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.328617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.328617 (E_RNA) where: Base-Base interactions energy: -497.592 where: short stacking energy: -215.590 Base-Backbone interact. energy: -2.207 local terms energy: -227.528809 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -663.932920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.932920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.932920 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -211.569 Base-Backbone interact. energy: -1.208 local terms energy: -217.177422 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -679.091191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.091191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.091191 (E_RNA) where: Base-Base interactions energy: -481.955 where: short stacking energy: -197.382 Base-Backbone interact. energy: 8.506 local terms energy: -205.642220 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -518.826332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.826332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826332 (E_RNA) where: Base-Base interactions energy: -334.523 where: short stacking energy: -146.192 Base-Backbone interact. energy: -1.554 local terms energy: -182.748772 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -30.628 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -463.408633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408633 (E_RNA) where: Base-Base interactions energy: -288.209 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.109 local terms energy: -175.090527 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -29.801 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -343.905582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.905582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905582 (E_RNA) where: Base-Base interactions energy: -193.159 where: short stacking energy: -113.478 Base-Backbone interact. energy: -1.315 local terms energy: -149.431572 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -850.971856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.971856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.971856 (E_RNA) where: Base-Base interactions energy: -583.381 where: short stacking energy: -252.018 Base-Backbone interact. energy: -0.808 local terms energy: -266.783662 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -818.144698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.144698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.144698 (E_RNA) where: Base-Base interactions energy: -573.204 where: short stacking energy: -234.439 Base-Backbone interact. energy: 0.228 local terms energy: -245.168972 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -723.591917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.591917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.591917 (E_RNA) where: Base-Base interactions energy: -484.691 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.592 local terms energy: -238.308118 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -62.338 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -737.381738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.381738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.381738 (E_RNA) where: Base-Base interactions energy: -510.704 where: short stacking energy: -227.592 Base-Backbone interact. energy: -1.281 local terms energy: -225.396627 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -742.478291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.478291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.478291 (E_RNA) where: Base-Base interactions energy: -513.573 where: short stacking energy: -230.376 Base-Backbone interact. energy: -2.073 local terms energy: -226.833058 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -668.069921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.069921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.069921 (E_RNA) where: Base-Base interactions energy: -465.953 where: short stacking energy: -199.475 Base-Backbone interact. energy: -0.241 local terms energy: -201.875879 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -52.553 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -643.796457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.796457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.796457 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -183.040 Base-Backbone interact. energy: -1.098 local terms energy: -204.798000 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -522.337178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.337178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337178 (E_RNA) where: Base-Base interactions energy: -351.162 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.251 local terms energy: -170.924560 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -462.458812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.458812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.458812 (E_RNA) where: Base-Base interactions energy: -291.365 where: short stacking energy: -148.238 Base-Backbone interact. energy: 0.357 local terms energy: -171.451079 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -24.960 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -325.177166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177166 (E_RNA) where: Base-Base interactions energy: -166.128 where: short stacking energy: -87.508 Base-Backbone interact. energy: 0.888 local terms energy: -159.937133 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: 0.047 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -851.140341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.140341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.140341 (E_RNA) where: Base-Base interactions energy: -577.667 where: short stacking energy: -252.516 Base-Backbone interact. energy: -0.287 local terms energy: -273.186431 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -825.999541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.999541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.999541 (E_RNA) where: Base-Base interactions energy: -563.574 where: short stacking energy: -238.631 Base-Backbone interact. energy: -2.184 local terms energy: -260.241520 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -67.012 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -725.767457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.767457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.767457 (E_RNA) where: Base-Base interactions energy: -493.675 where: short stacking energy: -221.280 Base-Backbone interact. energy: 0.166 local terms energy: -232.258394 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -794.752871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.752871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.752871 (E_RNA) where: Base-Base interactions energy: -538.020 where: short stacking energy: -235.500 Base-Backbone interact. energy: -1.807 local terms energy: -254.925781 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -66.065 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: 189 Temperature: 1.100000 Total energy: -702.080946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.080946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.080946 (E_RNA) where: Base-Base interactions energy: -474.884 where: short stacking energy: -199.634 Base-Backbone interact. energy: -2.397 local terms energy: -224.799893 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -686.496792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.496792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.496792 (E_RNA) where: Base-Base interactions energy: -465.851 where: short stacking energy: -191.052 Base-Backbone interact. energy: -0.254 local terms energy: -220.391818 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -46.177 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: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -625.792054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.792054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.792054 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -193.050 Base-Backbone interact. energy: -1.079 local terms energy: -198.595225 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.608 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: 189 Temperature: 1.250000 Total energy: -550.481034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481034 (E_RNA) where: Base-Base interactions energy: -363.209 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.902 local terms energy: -186.369708 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.947 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -458.146076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.146076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.146076 (E_RNA) where: Base-Base interactions energy: -291.788 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.537 local terms energy: -165.821070 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -324.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046070 (E_RNA) where: Base-Base interactions energy: -188.803 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.317 local terms energy: -134.926205 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -8.084 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -863.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.058297 (E_RNA) where: Base-Base interactions energy: -589.049 where: short stacking energy: -265.660 Base-Backbone interact. energy: -0.192 local terms energy: -273.817477 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -833.425299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.425299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.425299 (E_RNA) where: Base-Base interactions energy: -586.784 where: short stacking energy: -246.476 Base-Backbone interact. energy: -0.653 local terms energy: -245.987496 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -800.496371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.496371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.496371 (E_RNA) where: Base-Base interactions energy: -554.288 where: short stacking energy: -240.327 Base-Backbone interact. energy: -1.478 local terms energy: -244.730489 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -72.085 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -724.179523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.179523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.179523 (E_RNA) where: Base-Base interactions energy: -485.595 where: short stacking energy: -221.948 Base-Backbone interact. energy: -0.380 local terms energy: -238.204580 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -718.174021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.174021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.174021 (E_RNA) where: Base-Base interactions energy: -494.189 where: short stacking energy: -215.527 Base-Backbone interact. energy: -0.438 local terms energy: -223.546906 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -59.134 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -713.224785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.224785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.224785 (E_RNA) where: Base-Base interactions energy: -480.586 where: short stacking energy: -185.477 Base-Backbone interact. energy: 1.502 local terms energy: -234.140670 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -56.396 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -576.938313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938313 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -177.189 Base-Backbone interact. energy: -0.238 local terms energy: -189.622188 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -600.786413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786413 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.351 local terms energy: -187.412316 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -45.131 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -439.465746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.465746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.465746 (E_RNA) where: Base-Base interactions energy: -285.856 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.020 local terms energy: -153.589986 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -34.141 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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -314.279844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.279844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.279844 (E_RNA) where: Base-Base interactions energy: -185.688 where: short stacking energy: -88.203 Base-Backbone interact. energy: 1.513 local terms energy: -130.104841 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -854.833560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.833560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.833560 (E_RNA) where: Base-Base interactions energy: -596.050 where: short stacking energy: -255.071 Base-Backbone interact. energy: -1.433 local terms energy: -257.351378 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -79.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -823.764424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.764424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.764424 (E_RNA) where: Base-Base interactions energy: -551.928 where: short stacking energy: -251.662 Base-Backbone interact. energy: -0.424 local terms energy: -271.412011 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -69.484 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -801.513987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.513987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.513987 (E_RNA) where: Base-Base interactions energy: -551.937 where: short stacking energy: -231.385 Base-Backbone interact. energy: -2.120 local terms energy: -247.457203 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -68.129 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -736.547147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.547147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.547147 (E_RNA) where: Base-Base interactions energy: -493.031 where: short stacking energy: -224.446 Base-Backbone interact. energy: -0.765 local terms energy: -242.751415 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -707.337990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.337990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.337990 (E_RNA) where: Base-Base interactions energy: -476.305 where: short stacking energy: -216.000 Base-Backbone interact. energy: -0.831 local terms energy: -230.201249 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -702.021550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.021550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.021550 (E_RNA) where: Base-Base interactions energy: -505.710 where: short stacking energy: -216.262 Base-Backbone interact. energy: -0.847 local terms energy: -195.464791 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -51.753 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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -583.533888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533888 (E_RNA) where: Base-Base interactions energy: -376.514 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.376 local terms energy: -206.643509 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -599.473493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473493 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -182.138 Base-Backbone interact. energy: -1.413 local terms energy: -201.326082 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -437.757913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.757913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.757913 (E_RNA) where: Base-Base interactions energy: -275.067 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.499 local terms energy: -162.192433 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -367.127289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.127289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.127289 (E_RNA) where: Base-Base interactions energy: -197.987 where: short stacking energy: -84.104 Base-Backbone interact. energy: -0.467 local terms energy: -168.673557 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -10.290 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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -870.982631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.982631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.982631 (E_RNA) where: Base-Base interactions energy: -604.248 where: short stacking energy: -262.200 Base-Backbone interact. energy: -0.205 local terms energy: -266.529591 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -822.713693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.713693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.713693 (E_RNA) where: Base-Base interactions energy: -569.989 where: short stacking energy: -256.873 Base-Backbone interact. energy: -0.115 local terms energy: -252.610435 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -71.146 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -797.540095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.540095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.540095 (E_RNA) where: Base-Base interactions energy: -545.455 where: short stacking energy: -257.591 Base-Backbone interact. energy: -2.991 local terms energy: -249.093638 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -735.969466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.969466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.969466 (E_RNA) where: Base-Base interactions energy: -485.737 where: short stacking energy: -216.102 Base-Backbone interact. energy: -0.607 local terms energy: -249.626245 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -64.032 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -694.776498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.776498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.776498 (E_RNA) where: Base-Base interactions energy: -466.252 where: short stacking energy: -203.916 Base-Backbone interact. energy: -1.000 local terms energy: -227.524058 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -56.255 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -675.131623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.131623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.131623 (E_RNA) where: Base-Base interactions energy: -461.544 where: short stacking energy: -189.957 Base-Backbone interact. energy: -0.457 local terms energy: -213.130584 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -594.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057416 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -191.863 Base-Backbone interact. energy: -0.608 local terms energy: -192.206178 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -554.817324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.817324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.817324 (E_RNA) where: Base-Base interactions energy: -369.977 where: short stacking energy: -159.674 Base-Backbone interact. energy: 0.019 local terms energy: -184.859527 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -383.232129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.232129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.232129 (E_RNA) where: Base-Base interactions energy: -222.385 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.876 local terms energy: -159.971856 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -10.642 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -377.224146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.224146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.224146 (E_RNA) where: Base-Base interactions energy: -236.053 where: short stacking energy: -115.660 Base-Backbone interact. energy: 1.295 local terms energy: -142.465996 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -869.625460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.625460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.625460 (E_RNA) where: Base-Base interactions energy: -606.788 where: short stacking energy: -255.135 Base-Backbone interact. energy: -0.468 local terms energy: -262.368871 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -77.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -816.949326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.949326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.949326 (E_RNA) where: Base-Base interactions energy: -562.057 where: short stacking energy: -236.144 Base-Backbone interact. energy: -1.379 local terms energy: -253.513560 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -779.948949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.948949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.948949 (E_RNA) where: Base-Base interactions energy: -535.216 where: short stacking energy: -228.413 Base-Backbone interact. energy: -1.142 local terms energy: -243.590428 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -720.094496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.094496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.094496 (E_RNA) where: Base-Base interactions energy: -489.843 where: short stacking energy: -220.767 Base-Backbone interact. energy: 1.460 local terms energy: -231.711368 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -708.832473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.832473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.832473 (E_RNA) where: Base-Base interactions energy: -490.916 where: short stacking energy: -210.702 Base-Backbone interact. energy: -0.676 local terms energy: -217.240690 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -51.109 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: 193 Temperature: 1.150000 Total energy: -611.884476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.884476 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -186.468 Base-Backbone interact. energy: -1.060 local terms energy: -207.475188 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -664.140411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.140411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.140411 (E_RNA) where: Base-Base interactions energy: -452.397 where: short stacking energy: -199.528 Base-Backbone interact. energy: 0.593 local terms energy: -212.335926 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -55.461 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -557.486809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486809 (E_RNA) where: Base-Base interactions energy: -363.370 where: short stacking energy: -164.831 Base-Backbone interact. energy: -1.590 local terms energy: -192.526475 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -339.679218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.679218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679218 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.858 local terms energy: -148.573980 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -408.246732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.246732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.246732 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -122.823 Base-Backbone interact. energy: -0.332 local terms energy: -151.491627 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -859.630527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.630527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.630527 (E_RNA) where: Base-Base interactions energy: -590.835 where: short stacking energy: -263.028 Base-Backbone interact. energy: -0.860 local terms energy: -267.935885 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -80.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -811.997055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.997055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.997055 (E_RNA) where: Base-Base interactions energy: -567.120 where: short stacking energy: -226.616 Base-Backbone interact. energy: -2.099 local terms energy: -242.778222 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -63.017 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -797.097637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.097637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.097637 (E_RNA) where: Base-Base interactions energy: -565.206 where: short stacking energy: -226.412 Base-Backbone interact. energy: -0.378 local terms energy: -231.513905 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -67.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -728.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.942400 (E_RNA) where: Base-Base interactions energy: -514.157 where: short stacking energy: -239.761 Base-Backbone interact. energy: -0.936 local terms energy: -213.848703 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -66.984 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -691.906809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.906809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.906809 (E_RNA) where: Base-Base interactions energy: -470.252 where: short stacking energy: -196.230 Base-Backbone interact. energy: 0.924 local terms energy: -222.578915 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -59.745 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -636.505458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.505458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.505458 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -196.595 Base-Backbone interact. energy: -0.711 local terms energy: -222.201893 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -53.922 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -709.222465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.222465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.222465 (E_RNA) where: Base-Base interactions energy: -470.368 where: short stacking energy: -214.823 Base-Backbone interact. energy: 0.467 local terms energy: -239.321604 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -553.497090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497090 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -165.089 Base-Backbone interact. energy: -1.020 local terms energy: -180.317258 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -393.741162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.741162 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -112.540 Base-Backbone interact. energy: -1.711 local terms energy: -152.863571 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -11.678 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -374.433670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.433670 (E_RNA) where: Base-Base interactions energy: -205.882 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.639 local terms energy: -167.912775 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -864.391751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.391751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.391751 (E_RNA) where: Base-Base interactions energy: -590.030 where: short stacking energy: -270.390 Base-Backbone interact. energy: -0.487 local terms energy: -273.874416 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -81.139 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -844.953037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.953037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.953037 (E_RNA) where: Base-Base interactions energy: -595.636 where: short stacking energy: -235.399 Base-Backbone interact. energy: 0.099 local terms energy: -249.415111 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -66.695 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -785.591196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.591196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.591196 (E_RNA) where: Base-Base interactions energy: -544.004 where: short stacking energy: -232.385 Base-Backbone interact. energy: -0.718 local terms energy: -240.868880 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -730.642893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.642893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.642893 (E_RNA) where: Base-Base interactions energy: -496.159 where: short stacking energy: -221.328 Base-Backbone interact. energy: -1.061 local terms energy: -233.422476 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -709.742712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.742712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.742712 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -196.871 Base-Backbone interact. energy: -0.982 local terms energy: -238.252115 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -733.061965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.061965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.061965 (E_RNA) where: Base-Base interactions energy: -515.861 where: short stacking energy: -225.835 Base-Backbone interact. energy: -0.606 local terms energy: -216.595023 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -62.728 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: 195 Temperature: 1.200000 Total energy: -603.069815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069815 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -189.114 Base-Backbone interact. energy: -0.438 local terms energy: -177.023230 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -544.030602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030602 (E_RNA) where: Base-Base interactions energy: -350.164 where: short stacking energy: -171.575 Base-Backbone interact. energy: 2.108 local terms energy: -195.974975 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -43.110 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -385.228632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.228632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.228632 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -107.679 Base-Backbone interact. energy: 0.161 local terms energy: -153.242273 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -7.720 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -365.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.454845 (E_RNA) where: Base-Base interactions energy: -229.433 where: short stacking energy: -117.892 Base-Backbone interact. energy: 0.535 local terms energy: -136.556092 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -18.312 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: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -853.752344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.752344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.752344 (E_RNA) where: Base-Base interactions energy: -579.881 where: short stacking energy: -249.880 Base-Backbone interact. energy: -0.562 local terms energy: -273.309677 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -78.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -836.287869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.287869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.287869 (E_RNA) where: Base-Base interactions energy: -577.336 where: short stacking energy: -243.349 Base-Backbone interact. energy: -0.657 local terms energy: -258.294170 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -796.098486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.098486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.098486 (E_RNA) where: Base-Base interactions energy: -551.200 where: short stacking energy: -232.774 Base-Backbone interact. energy: -1.399 local terms energy: -243.499585 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -755.781088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.781088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.781088 (E_RNA) where: Base-Base interactions energy: -526.795 where: short stacking energy: -229.095 Base-Backbone interact. energy: -0.822 local terms energy: -228.164179 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -733.835410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.835410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.835410 (E_RNA) where: Base-Base interactions energy: -506.447 where: short stacking energy: -226.907 Base-Backbone interact. energy: -0.937 local terms energy: -226.452012 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -695.853074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.853074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.853074 (E_RNA) where: Base-Base interactions energy: -471.349 where: short stacking energy: -216.897 Base-Backbone interact. energy: 0.281 local terms energy: -224.785043 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -64.794 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -590.831696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831696 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.978 local terms energy: -183.689081 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -556.233008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.233008 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -162.537 Base-Backbone interact. energy: -1.040 local terms energy: -186.602431 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -391.406864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.406864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.406864 (E_RNA) where: Base-Base interactions energy: -219.605 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.662 local terms energy: -171.139595 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -329.365292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.365292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.365292 (E_RNA) where: Base-Base interactions energy: -182.868 where: short stacking energy: -105.639 Base-Backbone interact. energy: 0.765 local terms energy: -147.262275 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -865.028595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.028595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.028595 (E_RNA) where: Base-Base interactions energy: -591.447 where: short stacking energy: -241.892 Base-Backbone interact. energy: -1.995 local terms energy: -271.586197 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -844.593566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.593566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.593566 (E_RNA) where: Base-Base interactions energy: -587.336 where: short stacking energy: -228.089 Base-Backbone interact. energy: 0.356 local terms energy: -257.613369 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -800.361883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.361883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.361883 (E_RNA) where: Base-Base interactions energy: -561.751 where: short stacking energy: -238.144 Base-Backbone interact. energy: -0.935 local terms energy: -237.675878 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -769.630166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.630166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.630166 (E_RNA) where: Base-Base interactions energy: -531.653 where: short stacking energy: -248.942 Base-Backbone interact. energy: -0.194 local terms energy: -237.782828 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -67.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -726.898988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.898988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.898988 (E_RNA) where: Base-Base interactions energy: -500.577 where: short stacking energy: -209.933 Base-Backbone interact. energy: -1.083 local terms energy: -225.238643 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -54.138 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -666.396001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.396001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.396001 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -183.868 Base-Backbone interact. energy: 0.368 local terms energy: -219.012332 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -624.034221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.034221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.034221 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -177.539 Base-Backbone interact. energy: -1.038 local terms energy: -203.170282 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -49.843 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -460.054821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.054821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.054821 (E_RNA) where: Base-Base interactions energy: -280.869 where: short stacking energy: -150.736 Base-Backbone interact. energy: 2.698 local terms energy: -181.883393 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -30.190 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -351.239976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.239976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.239976 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -94.232 Base-Backbone interact. energy: -1.376 local terms energy: -163.953178 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -324.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.502787 (E_RNA) where: Base-Base interactions energy: -184.032 where: short stacking energy: -112.617 Base-Backbone interact. energy: 1.237 local terms energy: -141.707536 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -17.447 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -882.182774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.182774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.182774 (E_RNA) where: Base-Base interactions energy: -623.851 where: short stacking energy: -266.631 Base-Backbone interact. energy: -0.377 local terms energy: -257.954827 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -842.732337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.732337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.732337 (E_RNA) where: Base-Base interactions energy: -595.603 where: short stacking energy: -246.482 Base-Backbone interact. energy: -1.322 local terms energy: -245.806501 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -67.254 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -781.383658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.383658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.383658 (E_RNA) where: Base-Base interactions energy: -520.391 where: short stacking energy: -236.206 Base-Backbone interact. energy: -1.071 local terms energy: -259.922065 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -778.646911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.646911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.646911 (E_RNA) where: Base-Base interactions energy: -535.352 where: short stacking energy: -240.671 Base-Backbone interact. energy: -1.527 local terms energy: -241.768055 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -708.253939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.253939 (E_RNA) where: Base-Base interactions energy: -478.182 where: short stacking energy: -210.982 Base-Backbone interact. energy: -1.212 local terms energy: -228.859689 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -643.446545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.446545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.446545 (E_RNA) where: Base-Base interactions energy: -451.317 where: short stacking energy: -184.840 Base-Backbone interact. energy: -0.413 local terms energy: -191.716811 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -626.731701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.731701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.731701 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.057 local terms energy: -219.408215 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -37.798 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -455.482212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.482212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.482212 (E_RNA) where: Base-Base interactions energy: -286.905 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.601 local terms energy: -167.976158 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -19.691 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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -371.340328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.340328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340328 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -119.022 Base-Backbone interact. energy: 1.092 local terms energy: -146.901020 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -16.201 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: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -330.930273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.930273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.930273 (E_RNA) where: Base-Base interactions energy: -190.890 where: short stacking energy: -121.714 Base-Backbone interact. energy: -0.507 local terms energy: -139.533375 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -879.577294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.577294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.577294 (E_RNA) where: Base-Base interactions energy: -601.246 where: short stacking energy: -267.776 Base-Backbone interact. energy: -1.221 local terms energy: -277.109892 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -807.990179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.990179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.990179 (E_RNA) where: Base-Base interactions energy: -556.094 where: short stacking energy: -249.838 Base-Backbone interact. energy: -2.419 local terms energy: -249.477657 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -835.051004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.051004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.051004 (E_RNA) where: Base-Base interactions energy: -571.312 where: short stacking energy: -240.081 Base-Backbone interact. energy: -2.230 local terms energy: -261.509832 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -776.536209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.536209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.536209 (E_RNA) where: Base-Base interactions energy: -534.564 where: short stacking energy: -245.245 Base-Backbone interact. energy: -2.221 local terms energy: -239.751041 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -725.595726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.595726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.595726 (E_RNA) where: Base-Base interactions energy: -501.180 where: short stacking energy: -223.181 Base-Backbone interact. energy: 1.607 local terms energy: -226.022974 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -607.517779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.517779 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -180.797 Base-Backbone interact. energy: -0.144 local terms energy: -212.061625 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -47.601 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -593.749309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749309 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.831 local terms energy: -193.690494 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -473.666426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.666426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.666426 (E_RNA) where: Base-Base interactions energy: -287.681 where: short stacking energy: -144.947 Base-Backbone interact. energy: -1.816 local terms energy: -184.170033 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -32.119 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -384.179707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.179707 (E_RNA) where: Base-Base interactions energy: -218.961 where: short stacking energy: -113.329 Base-Backbone interact. energy: 2.075 local terms energy: -167.293687 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -21.037 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -327.095522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.095522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.095522 (E_RNA) where: Base-Base interactions energy: -193.187 where: short stacking energy: -99.524 Base-Backbone interact. energy: -0.480 local terms energy: -133.428922 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -867.370715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.370715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.370715 (E_RNA) where: Base-Base interactions energy: -594.164 where: short stacking energy: -255.196 Base-Backbone interact. energy: -0.945 local terms energy: -272.261820 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -804.798599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.798599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.798599 (E_RNA) where: Base-Base interactions energy: -559.227 where: short stacking energy: -244.154 Base-Backbone interact. energy: 0.105 local terms energy: -245.677135 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -835.750992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.750992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.750992 (E_RNA) where: Base-Base interactions energy: -581.902 where: short stacking energy: -239.861 Base-Backbone interact. energy: -0.956 local terms energy: -252.893259 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -768.989772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.989772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.989772 (E_RNA) where: Base-Base interactions energy: -528.445 where: short stacking energy: -252.068 Base-Backbone interact. energy: -0.892 local terms energy: -239.653203 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -714.553771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.553771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.553771 (E_RNA) where: Base-Base interactions energy: -499.509 where: short stacking energy: -200.214 Base-Backbone interact. energy: 4.286 local terms energy: -219.330508 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -619.058955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.058955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.058955 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -182.372 Base-Backbone interact. energy: 0.596 local terms energy: -219.272771 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -54.688 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -590.040921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040921 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.110 local terms energy: -184.929969 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -443.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.763152 (E_RNA) where: Base-Base interactions energy: -266.794 where: short stacking energy: -130.129 Base-Backbone interact. energy: 0.065 local terms energy: -177.034376 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -355.414198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.414198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.414198 (E_RNA) where: Base-Base interactions energy: -207.515 where: short stacking energy: -95.411 Base-Backbone interact. energy: 1.146 local terms energy: -149.044414 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -325.768547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.768547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.768547 (E_RNA) where: Base-Base interactions energy: -173.103 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.570 local terms energy: -152.095938 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -847.666576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.666576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.666576 (E_RNA) where: Base-Base interactions energy: -580.058 where: short stacking energy: -257.621 Base-Backbone interact. energy: -0.477 local terms energy: -267.131787 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -844.873187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.873187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.873187 (E_RNA) where: Base-Base interactions energy: -595.033 where: short stacking energy: -243.931 Base-Backbone interact. energy: -1.098 local terms energy: -248.741841 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -66.052 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -800.023671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.023671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.023671 (E_RNA) where: Base-Base interactions energy: -556.718 where: short stacking energy: -227.054 Base-Backbone interact. energy: -0.999 local terms energy: -242.306932 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -766.337411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.337411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.337411 (E_RNA) where: Base-Base interactions energy: -529.162 where: short stacking energy: -214.306 Base-Backbone interact. energy: -0.077 local terms energy: -237.098232 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -62.992 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -764.636770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.636770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.636770 (E_RNA) where: Base-Base interactions energy: -525.869 where: short stacking energy: -224.897 Base-Backbone interact. energy: -0.257 local terms energy: -238.510478 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -633.038866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.038866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.038866 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -169.266 Base-Backbone interact. energy: 1.353 local terms energy: -199.845891 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -41.462 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -596.899373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899373 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.030 local terms energy: -200.831101 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -39.910 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -442.430493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.430493 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -126.745 Base-Backbone interact. energy: 0.272 local terms energy: -162.268042 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -19.586 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -365.901729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.901729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901729 (E_RNA) where: Base-Base interactions energy: -215.736 where: short stacking energy: -108.466 Base-Backbone interact. energy: 0.195 local terms energy: -150.360809 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -333.851668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.851668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.851668 (E_RNA) where: Base-Base interactions energy: -175.134 where: short stacking energy: -106.539 Base-Backbone interact. energy: -1.485 local terms energy: -157.232330 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -869.756640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.756640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.756640 (E_RNA) where: Base-Base interactions energy: -610.115 where: short stacking energy: -255.227 Base-Backbone interact. energy: -0.424 local terms energy: -259.217552 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -69.826 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -824.602677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.602677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.602677 (E_RNA) where: Base-Base interactions energy: -587.685 where: short stacking energy: -252.399 Base-Backbone interact. energy: -0.411 local terms energy: -236.506917 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -793.707576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.707576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.707576 (E_RNA) where: Base-Base interactions energy: -546.689 where: short stacking energy: -229.478 Base-Backbone interact. energy: -2.120 local terms energy: -244.898002 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -65.779 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: 202 Temperature: 1.050000 Total energy: -728.516454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.516454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.516454 (E_RNA) where: Base-Base interactions energy: -519.027 where: short stacking energy: -211.960 Base-Backbone interact. energy: -0.143 local terms energy: -209.346488 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -59.466 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -747.781101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.781101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.781101 (E_RNA) where: Base-Base interactions energy: -516.749 where: short stacking energy: -213.420 Base-Backbone interact. energy: 0.123 local terms energy: -231.154998 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -62.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -644.250025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.250025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.250025 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.235 local terms energy: -203.672864 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -590.188835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188835 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -162.283 Base-Backbone interact. energy: 0.439 local terms energy: -193.624397 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -39.358 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -453.027419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.027419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027419 (E_RNA) where: Base-Base interactions energy: -283.458 where: short stacking energy: -128.733 Base-Backbone interact. energy: 0.942 local terms energy: -170.511396 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -352.356709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.356709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.356709 (E_RNA) where: Base-Base interactions energy: -188.920 where: short stacking energy: -111.235 Base-Backbone interact. energy: 0.240 local terms energy: -163.676216 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -15.314 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -309.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.714221 (E_RNA) where: Base-Base interactions energy: -163.333 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.704 local terms energy: -145.677070 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -876.878165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.878165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.878165 (E_RNA) where: Base-Base interactions energy: -619.075 where: short stacking energy: -249.128 Base-Backbone interact. energy: -1.047 local terms energy: -256.755716 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -840.073309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.073309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.073309 (E_RNA) where: Base-Base interactions energy: -588.944 where: short stacking energy: -256.956 Base-Backbone interact. energy: -0.262 local terms energy: -250.866575 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -805.161188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.161188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.161188 (E_RNA) where: Base-Base interactions energy: -544.385 where: short stacking energy: -238.536 Base-Backbone interact. energy: -1.019 local terms energy: -259.758001 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -69.701 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -777.108839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.108839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.108839 (E_RNA) where: Base-Base interactions energy: -538.577 where: short stacking energy: -224.386 Base-Backbone interact. energy: -0.959 local terms energy: -237.573760 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -700.201950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.201950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.201950 (E_RNA) where: Base-Base interactions energy: -479.566 where: short stacking energy: -199.847 Base-Backbone interact. energy: 0.507 local terms energy: -221.142915 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.845 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -647.928616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.928616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.928616 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -197.760 Base-Backbone interact. energy: -0.423 local terms energy: -215.530292 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -596.029228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.029228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029228 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -195.985 Base-Backbone interact. energy: -1.249 local terms energy: -175.274768 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -40.089 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -415.590024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.590024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.590024 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -110.633 Base-Backbone interact. energy: 0.034 local terms energy: -176.598677 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -363.265093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.265093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.265093 (E_RNA) where: Base-Base interactions energy: -217.843 where: short stacking energy: -124.156 Base-Backbone interact. energy: 3.602 local terms energy: -149.023544 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -313.967753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.967753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.967753 (E_RNA) where: Base-Base interactions energy: -156.025 where: short stacking energy: -81.606 Base-Backbone interact. energy: -1.407 local terms energy: -156.535858 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -7.563 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -858.278737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.278737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.278737 (E_RNA) where: Base-Base interactions energy: -592.080 where: short stacking energy: -269.453 Base-Backbone interact. energy: -0.052 local terms energy: -266.146552 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -851.591988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.591988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.591988 (E_RNA) where: Base-Base interactions energy: -593.580 where: short stacking energy: -229.830 Base-Backbone interact. energy: -0.682 local terms energy: -257.330056 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -75.241 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -809.932833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.932833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.932833 (E_RNA) where: Base-Base interactions energy: -562.345 where: short stacking energy: -235.484 Base-Backbone interact. energy: -1.377 local terms energy: -246.210850 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -761.512012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.512012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.512012 (E_RNA) where: Base-Base interactions energy: -539.896 where: short stacking energy: -235.628 Base-Backbone interact. energy: 0.658 local terms energy: -222.274172 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -706.670930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.670930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.670930 (E_RNA) where: Base-Base interactions energy: -469.374 where: short stacking energy: -218.438 Base-Backbone interact. energy: -1.141 local terms energy: -236.155707 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -653.330089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.330089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.330089 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -197.401 Base-Backbone interact. energy: -0.000 local terms energy: -228.632995 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -586.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.240730 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -160.100 Base-Backbone interact. energy: -3.065 local terms energy: -188.390265 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -439.875953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.875953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.875953 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -131.370 Base-Backbone interact. energy: 1.809 local terms energy: -169.343694 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -16.734 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -358.785613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.785613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785613 (E_RNA) where: Base-Base interactions energy: -204.096 where: short stacking energy: -115.481 Base-Backbone interact. energy: 0.659 local terms energy: -155.348842 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -18.141 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -331.144700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.144700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.144700 (E_RNA) where: Base-Base interactions energy: -177.793 where: short stacking energy: -89.092 Base-Backbone interact. energy: -1.935 local terms energy: -151.416682 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -845.645114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.645114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.645114 (E_RNA) where: Base-Base interactions energy: -580.675 where: short stacking energy: -243.976 Base-Backbone interact. energy: 0.094 local terms energy: -265.063742 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -71.569 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -862.124535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.124535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.124535 (E_RNA) where: Base-Base interactions energy: -603.791 where: short stacking energy: -256.637 Base-Backbone interact. energy: -0.222 local terms energy: -258.111426 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -75.200 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -798.806915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.806915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.806915 (E_RNA) where: Base-Base interactions energy: -545.888 where: short stacking energy: -236.600 Base-Backbone interact. energy: -0.382 local terms energy: -252.536376 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -764.870351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.870351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.870351 (E_RNA) where: Base-Base interactions energy: -524.043 where: short stacking energy: -213.545 Base-Backbone interact. energy: -1.758 local terms energy: -239.069648 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -692.883688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.883688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.883688 (E_RNA) where: Base-Base interactions energy: -481.504 where: short stacking energy: -211.185 Base-Backbone interact. energy: -0.299 local terms energy: -211.081479 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -50.709 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -684.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.306801 (E_RNA) where: Base-Base interactions energy: -463.855 where: short stacking energy: -193.390 Base-Backbone interact. energy: 0.655 local terms energy: -221.106239 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -610.810508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.810508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.810508 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -186.378 Base-Backbone interact. energy: -1.465 local terms energy: -203.553916 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -43.858 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -471.976111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.976111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976111 (E_RNA) where: Base-Base interactions energy: -296.376 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.584 local terms energy: -175.016244 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -346.047014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.047014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.047014 (E_RNA) where: Base-Base interactions energy: -190.660 where: short stacking energy: -99.374 Base-Backbone interact. energy: 1.143 local terms energy: -156.530105 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -17.694 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -338.540567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.540567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.540567 (E_RNA) where: Base-Base interactions energy: -211.215 where: short stacking energy: -98.273 Base-Backbone interact. energy: -1.110 local terms energy: -126.215449 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -868.908898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.908898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.908898 (E_RNA) where: Base-Base interactions energy: -597.975 where: short stacking energy: -254.955 Base-Backbone interact. energy: -0.708 local terms energy: -270.226031 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -836.594464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.594464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.594464 (E_RNA) where: Base-Base interactions energy: -562.693 where: short stacking energy: -233.678 Base-Backbone interact. energy: -1.296 local terms energy: -272.605421 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -73.063 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -805.673396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.673396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.673396 (E_RNA) where: Base-Base interactions energy: -545.849 where: short stacking energy: -254.457 Base-Backbone interact. energy: -1.378 local terms energy: -258.445976 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -70.464 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -754.524975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.524975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.524975 (E_RNA) where: Base-Base interactions energy: -524.327 where: short stacking energy: -238.970 Base-Backbone interact. energy: -0.291 local terms energy: -229.907062 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -659.255419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.255419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.255419 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -181.621 Base-Backbone interact. energy: -0.417 local terms energy: -217.264485 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -45.626 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -688.039923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.039923 (E_RNA) where: Base-Base interactions energy: -476.782 where: short stacking energy: -201.972 Base-Backbone interact. energy: -1.245 local terms energy: -210.012912 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -52.504 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -624.847676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.847676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847676 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -185.558 Base-Backbone interact. energy: 2.203 local terms energy: -200.281258 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -469.413102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.413102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.413102 (E_RNA) where: Base-Base interactions energy: -290.682 where: short stacking energy: -146.192 Base-Backbone interact. energy: -1.055 local terms energy: -177.675619 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -26.192 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -347.311772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.311772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.311772 (E_RNA) where: Base-Base interactions energy: -173.119 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.344 local terms energy: -173.849121 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -19.963 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -366.730228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.730228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.730228 (E_RNA) where: Base-Base interactions energy: -212.355 where: short stacking energy: -119.983 Base-Backbone interact. energy: -1.637 local terms energy: -152.737797 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -873.591701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.591701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.591701 (E_RNA) where: Base-Base interactions energy: -620.605 where: short stacking energy: -262.750 Base-Backbone interact. energy: -1.469 local terms energy: -251.516848 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -73.676 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -815.406305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.406305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.406305 (E_RNA) where: Base-Base interactions energy: -578.387 where: short stacking energy: -245.647 Base-Backbone interact. energy: -0.955 local terms energy: -236.065137 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -823.572060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.572060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.572060 (E_RNA) where: Base-Base interactions energy: -577.136 where: short stacking energy: -255.359 Base-Backbone interact. energy: -0.048 local terms energy: -246.388721 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -71.569 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -770.003017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.003017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.003017 (E_RNA) where: Base-Base interactions energy: -533.956 where: short stacking energy: -228.185 Base-Backbone interact. energy: 0.942 local terms energy: -236.989188 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -63.965 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: 207 Temperature: 1.100000 Total energy: -655.145421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.145421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.145421 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.324 local terms energy: -215.073032 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -658.260048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.260048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.260048 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.440 local terms energy: -225.805872 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -665.267085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.267085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.267085 (E_RNA) where: Base-Base interactions energy: -472.120 where: short stacking energy: -184.017 Base-Backbone interact. energy: 2.778 local terms energy: -195.924772 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -37.361 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -426.058004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.058004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.058004 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.388 local terms energy: -158.661743 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -345.832244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.832244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.832244 (E_RNA) where: Base-Base interactions energy: -175.890 where: short stacking energy: -97.638 Base-Backbone interact. energy: -0.676 local terms energy: -169.266556 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -332.071168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.071168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.071168 (E_RNA) where: Base-Base interactions energy: -180.260 where: short stacking energy: -101.545 Base-Backbone interact. energy: -0.871 local terms energy: -150.939424 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -846.752649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.752649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.752649 (E_RNA) where: Base-Base interactions energy: -603.398 where: short stacking energy: -242.753 Base-Backbone interact. energy: -1.027 local terms energy: -242.327490 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -855.724525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.724525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.724525 (E_RNA) where: Base-Base interactions energy: -616.876 where: short stacking energy: -260.537 Base-Backbone interact. energy: -0.151 local terms energy: -238.698324 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -840.504323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.504323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.504323 (E_RNA) where: Base-Base interactions energy: -577.639 where: short stacking energy: -265.423 Base-Backbone interact. energy: -0.357 local terms energy: -262.508081 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -80.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -774.271326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.271326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.271326 (E_RNA) where: Base-Base interactions energy: -549.392 where: short stacking energy: -229.956 Base-Backbone interact. energy: -0.390 local terms energy: -224.489161 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -61.493 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -662.892771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.892771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.892771 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -196.202 Base-Backbone interact. energy: -0.841 local terms energy: -217.920807 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -651.836300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.836300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.836300 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -202.220 Base-Backbone interact. energy: -1.049 local terms energy: -196.088419 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -53.285 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -700.070390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.070390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.070390 (E_RNA) where: Base-Base interactions energy: -487.027 where: short stacking energy: -190.437 Base-Backbone interact. energy: 0.887 local terms energy: -213.931059 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -445.325625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325625 (E_RNA) where: Base-Base interactions energy: -274.730 where: short stacking energy: -122.481 Base-Backbone interact. energy: -1.273 local terms energy: -169.322481 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -360.811207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.811207 (E_RNA) where: Base-Base interactions energy: -205.214 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.560 local terms energy: -155.037499 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -24.821 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -317.484229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.484229 (E_RNA) where: Base-Base interactions energy: -174.444 where: short stacking energy: -90.173 Base-Backbone interact. energy: -1.342 local terms energy: -141.697881 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -848.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.987948 (E_RNA) where: Base-Base interactions energy: -589.743 where: short stacking energy: -248.827 Base-Backbone interact. energy: -0.427 local terms energy: -258.818377 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -860.969713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.969713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.969713 (E_RNA) where: Base-Base interactions energy: -599.252 where: short stacking energy: -249.633 Base-Backbone interact. energy: -0.157 local terms energy: -261.559984 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -70.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -836.315968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.315968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.315968 (E_RNA) where: Base-Base interactions energy: -576.751 where: short stacking energy: -249.388 Base-Backbone interact. energy: -0.918 local terms energy: -258.646671 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -767.085347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.085347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.085347 (E_RNA) where: Base-Base interactions energy: -533.147 where: short stacking energy: -229.858 Base-Backbone interact. energy: -0.954 local terms energy: -232.983893 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -634.099304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.099304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.099304 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.429 local terms energy: -202.972563 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -694.654086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.654086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.654086 (E_RNA) where: Base-Base interactions energy: -483.732 where: short stacking energy: -193.157 Base-Backbone interact. energy: 0.655 local terms energy: -211.577543 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -651.897620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.897620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.897620 (E_RNA) where: Base-Base interactions energy: -455.785 where: short stacking energy: -196.001 Base-Backbone interact. energy: -0.985 local terms energy: -195.127719 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -46.329 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -440.086217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.086217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.086217 (E_RNA) where: Base-Base interactions energy: -267.433 where: short stacking energy: -124.476 Base-Backbone interact. energy: 1.045 local terms energy: -173.697547 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -21.469 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: 209 Temperature: 1.300000 Total energy: -347.955210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.955210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.955210 (E_RNA) where: Base-Base interactions energy: -207.968 where: short stacking energy: -102.203 Base-Backbone interact. energy: 1.244 local terms energy: -141.231735 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -329.806358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.806358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.806358 (E_RNA) where: Base-Base interactions energy: -186.514 where: short stacking energy: -115.752 Base-Backbone interact. energy: 0.182 local terms energy: -143.473583 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -22.833 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -870.596164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.596164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.596164 (E_RNA) where: Base-Base interactions energy: -599.362 where: short stacking energy: -255.490 Base-Backbone interact. energy: -1.349 local terms energy: -269.884563 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -816.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.717892 (E_RNA) where: Base-Base interactions energy: -587.895 where: short stacking energy: -244.466 Base-Backbone interact. energy: -1.188 local terms energy: -227.635291 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -829.090461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.090461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.090461 (E_RNA) where: Base-Base interactions energy: -568.087 where: short stacking energy: -262.807 Base-Backbone interact. energy: 0.818 local terms energy: -261.821167 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -76.013 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -770.822438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.822438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.822438 (E_RNA) where: Base-Base interactions energy: -545.063 where: short stacking energy: -217.902 Base-Backbone interact. energy: -0.970 local terms energy: -224.789734 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -705.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.681376 (E_RNA) where: Base-Base interactions energy: -475.316 where: short stacking energy: -186.825 Base-Backbone interact. energy: -0.238 local terms energy: -230.127576 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -642.106767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.106767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.106767 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -201.260 Base-Backbone interact. energy: -3.714 local terms energy: -195.108012 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -636.696961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.696961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.696961 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -189.417 Base-Backbone interact. energy: 1.026 local terms energy: -202.956981 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -456.923391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.923391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.923391 (E_RNA) where: Base-Base interactions energy: -285.827 where: short stacking energy: -129.694 Base-Backbone interact. energy: 1.571 local terms energy: -172.667236 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -365.069754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.069754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.069754 (E_RNA) where: Base-Base interactions energy: -195.835 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.281 local terms energy: -168.954449 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -346.651647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.651647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.651647 (E_RNA) where: Base-Base interactions energy: -187.918 where: short stacking energy: -93.882 Base-Backbone interact. energy: -1.333 local terms energy: -157.400363 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -10.946 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -879.619591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.619591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.619591 (E_RNA) where: Base-Base interactions energy: -613.842 where: short stacking energy: -260.618 Base-Backbone interact. energy: -0.946 local terms energy: -264.831030 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -73.976 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -847.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.883441 (E_RNA) where: Base-Base interactions energy: -591.296 where: short stacking energy: -251.524 Base-Backbone interact. energy: -0.549 local terms energy: -256.038181 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -808.892051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.892051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.892051 (E_RNA) where: Base-Base interactions energy: -547.679 where: short stacking energy: -235.093 Base-Backbone interact. energy: -0.597 local terms energy: -260.616051 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -71.473 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -772.935667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.935667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.935667 (E_RNA) where: Base-Base interactions energy: -539.733 where: short stacking energy: -219.792 Base-Backbone interact. energy: 0.073 local terms energy: -233.275332 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -708.081260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.081260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.081260 (E_RNA) where: Base-Base interactions energy: -502.586 where: short stacking energy: -218.809 Base-Backbone interact. energy: -0.296 local terms energy: -205.199823 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -63.153 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -677.501640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.501640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.501640 (E_RNA) where: Base-Base interactions energy: -465.265 where: short stacking energy: -206.791 Base-Backbone interact. energy: 1.012 local terms energy: -213.248520 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -53.086 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -596.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.054259 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -180.424 Base-Backbone interact. energy: -0.089 local terms energy: -201.515963 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -450.155125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.155125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.155125 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.618 local terms energy: -185.846369 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -27.978 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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -351.010799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.010799 (E_RNA) where: Base-Base interactions energy: -201.162 where: short stacking energy: -109.260 Base-Backbone interact. energy: 2.470 local terms energy: -152.319519 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -344.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.982099 (E_RNA) where: Base-Base interactions energy: -202.201 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.139 local terms energy: -142.642941 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -16.380 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -860.248439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.248439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.248439 (E_RNA) where: Base-Base interactions energy: -606.225 where: short stacking energy: -252.566 Base-Backbone interact. energy: -1.174 local terms energy: -252.849278 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -841.569896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.569896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.569896 (E_RNA) where: Base-Base interactions energy: -596.236 where: short stacking energy: -247.373 Base-Backbone interact. energy: -0.295 local terms energy: -245.039076 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -72.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -800.124858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.124858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.124858 (E_RNA) where: Base-Base interactions energy: -565.566 where: short stacking energy: -237.302 Base-Backbone interact. energy: -0.701 local terms energy: -233.857837 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -744.247335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.247335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.247335 (E_RNA) where: Base-Base interactions energy: -526.274 where: short stacking energy: -213.762 Base-Backbone interact. energy: -1.502 local terms energy: -216.471952 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -703.530286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.530286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.530286 (E_RNA) where: Base-Base interactions energy: -488.540 where: short stacking energy: -225.777 Base-Backbone interact. energy: -1.342 local terms energy: -213.648094 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -687.298587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.298587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.298587 (E_RNA) where: Base-Base interactions energy: -485.355 where: short stacking energy: -202.950 Base-Backbone interact. energy: -0.972 local terms energy: -200.971691 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -48.297 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -573.129806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129806 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.079 local terms energy: -199.902227 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -458.216352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.216352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.216352 (E_RNA) where: Base-Base interactions energy: -270.484 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.377 local terms energy: -187.355785 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -26.329 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -359.029687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.029687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.029687 (E_RNA) where: Base-Base interactions energy: -202.837 where: short stacking energy: -115.428 Base-Backbone interact. energy: 0.729 local terms energy: -156.921623 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -327.488968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.488968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.488968 (E_RNA) where: Base-Base interactions energy: -193.896 where: short stacking energy: -77.605 Base-Backbone interact. energy: -1.097 local terms energy: -132.495850 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -22.237 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -876.348961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.348961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.348961 (E_RNA) where: Base-Base interactions energy: -604.257 where: short stacking energy: -256.872 Base-Backbone interact. energy: -3.181 local terms energy: -268.910457 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -836.466806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.466806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.466806 (E_RNA) where: Base-Base interactions energy: -583.835 where: short stacking energy: -241.331 Base-Backbone interact. energy: 1.659 local terms energy: -254.290834 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -71.294 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -788.428741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.428741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.428741 (E_RNA) where: Base-Base interactions energy: -534.317 where: short stacking energy: -228.654 Base-Backbone interact. energy: -3.235 local terms energy: -250.876586 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -699.038842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.038842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.038842 (E_RNA) where: Base-Base interactions energy: -482.021 where: short stacking energy: -220.532 Base-Backbone interact. energy: 0.522 local terms energy: -217.540376 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -54.940 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: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -777.923205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.923205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.923205 (E_RNA) where: Base-Base interactions energy: -556.267 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.585 local terms energy: -221.071238 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -700.425620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.425620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.425620 (E_RNA) where: Base-Base interactions energy: -484.743 where: short stacking energy: -210.060 Base-Backbone interact. energy: -0.161 local terms energy: -215.521786 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -561.501267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501267 (E_RNA) where: Base-Base interactions energy: -365.130 where: short stacking energy: -158.282 Base-Backbone interact. energy: 0.394 local terms energy: -196.765144 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -488.882195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.882195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.882195 (E_RNA) where: Base-Base interactions energy: -299.557 where: short stacking energy: -142.893 Base-Backbone interact. energy: -1.130 local terms energy: -188.195204 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -30.366 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -362.456494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.456494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.456494 (E_RNA) where: Base-Base interactions energy: -201.994 where: short stacking energy: -92.931 Base-Backbone interact. energy: 4.280 local terms energy: -164.741661 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -321.841816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.841816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.841816 (E_RNA) where: Base-Base interactions energy: -180.111 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.465 local terms energy: -141.265629 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -12.940 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -882.997550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.997550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.997550 (E_RNA) where: Base-Base interactions energy: -611.958 where: short stacking energy: -263.676 Base-Backbone interact. energy: -1.300 local terms energy: -269.739825 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -844.719425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.719425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.719425 (E_RNA) where: Base-Base interactions energy: -588.675 where: short stacking energy: -258.366 Base-Backbone interact. energy: -0.575 local terms energy: -255.469736 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -69.967 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: 214 Temperature: 1.000000 Total energy: -809.957276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.957276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.957276 (E_RNA) where: Base-Base interactions energy: -552.766 where: short stacking energy: -235.318 Base-Backbone interact. energy: -1.859 local terms energy: -255.332149 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -705.614962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.614962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.614962 (E_RNA) where: Base-Base interactions energy: -478.533 where: short stacking energy: -213.833 Base-Backbone interact. energy: -0.744 local terms energy: -226.338204 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -728.206686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.206686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.206686 (E_RNA) where: Base-Base interactions energy: -522.073 where: short stacking energy: -211.830 Base-Backbone interact. energy: -1.080 local terms energy: -205.054299 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -663.843145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.843145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.843145 (E_RNA) where: Base-Base interactions energy: -453.558 where: short stacking energy: -198.173 Base-Backbone interact. energy: 0.888 local terms energy: -211.173186 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -54.899 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -593.973205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973205 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -175.713 Base-Backbone interact. energy: -1.002 local terms energy: -216.098083 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -470.933565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.933565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933565 (E_RNA) where: Base-Base interactions energy: -285.774 where: short stacking energy: -144.838 Base-Backbone interact. energy: 3.750 local terms energy: -188.909687 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -341.443702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.443702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.443702 (E_RNA) where: Base-Base interactions energy: -183.754 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.763 local terms energy: -156.927245 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -378.121670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121670 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -107.843 Base-Backbone interact. energy: 1.904 local terms energy: -150.833651 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -888.479578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.479578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.479578 (E_RNA) where: Base-Base interactions energy: -626.788 where: short stacking energy: -261.691 Base-Backbone interact. energy: -1.085 local terms energy: -260.606748 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -78.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -865.066288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.066288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.066288 (E_RNA) where: Base-Base interactions energy: -600.841 where: short stacking energy: -266.817 Base-Backbone interact. energy: -1.133 local terms energy: -263.093105 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -796.317878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.317878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.317878 (E_RNA) where: Base-Base interactions energy: -560.906 where: short stacking energy: -239.886 Base-Backbone interact. energy: -1.585 local terms energy: -233.827541 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -777.720083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.720083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.720083 (E_RNA) where: Base-Base interactions energy: -550.149 where: short stacking energy: -217.432 Base-Backbone interact. energy: 1.186 local terms energy: -228.756913 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -58.318 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -695.310624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.310624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.310624 (E_RNA) where: Base-Base interactions energy: -489.394 where: short stacking energy: -197.798 Base-Backbone interact. energy: 0.837 local terms energy: -206.753868 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -682.387320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.387320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.387320 (E_RNA) where: Base-Base interactions energy: -461.714 where: short stacking energy: -188.541 Base-Backbone interact. energy: -1.221 local terms energy: -219.452062 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -555.780107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780107 (E_RNA) where: Base-Base interactions energy: -365.783 where: short stacking energy: -168.279 Base-Backbone interact. energy: -1.622 local terms energy: -188.375218 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -472.030448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.030448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.030448 (E_RNA) where: Base-Base interactions energy: -285.033 where: short stacking energy: -141.193 Base-Backbone interact. energy: -1.836 local terms energy: -185.161134 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -368.282302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.282302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.282302 (E_RNA) where: Base-Base interactions energy: -214.849 where: short stacking energy: -112.955 Base-Backbone interact. energy: 2.550 local terms energy: -155.983174 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -322.847307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.847307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.847307 (E_RNA) where: Base-Base interactions energy: -188.052 where: short stacking energy: -98.631 Base-Backbone interact. energy: -1.306 local terms energy: -133.489268 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -888.022319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.022319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.022319 (E_RNA) where: Base-Base interactions energy: -612.222 where: short stacking energy: -254.132 Base-Backbone interact. energy: -2.256 local terms energy: -273.544752 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -78.696 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -854.461461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.461461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.461461 (E_RNA) where: Base-Base interactions energy: -587.738 where: short stacking energy: -259.610 Base-Backbone interact. energy: -2.442 local terms energy: -264.281532 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -82.521 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -799.952265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.952265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.952265 (E_RNA) where: Base-Base interactions energy: -565.243 where: short stacking energy: -235.071 Base-Backbone interact. energy: 5.962 local terms energy: -240.670771 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -747.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.697768 (E_RNA) where: Base-Base interactions energy: -520.468 where: short stacking energy: -231.051 Base-Backbone interact. energy: 1.229 local terms energy: -228.458542 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -53.278 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -696.625409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.625409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.625409 (E_RNA) where: Base-Base interactions energy: -483.975 where: short stacking energy: -221.574 Base-Backbone interact. energy: -1.145 local terms energy: -211.505451 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -707.246787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.246787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.246787 (E_RNA) where: Base-Base interactions energy: -478.735 where: short stacking energy: -195.970 Base-Backbone interact. energy: -0.568 local terms energy: -227.943737 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -49.635 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -539.556258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556258 (E_RNA) where: Base-Base interactions energy: -352.955 where: short stacking energy: -163.799 Base-Backbone interact. energy: 2.623 local terms energy: -189.224261 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -26.787 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -448.473521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.473521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.473521 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -127.206 Base-Backbone interact. energy: -1.378 local terms energy: -178.105773 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -28.565 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -357.474667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.474667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.474667 (E_RNA) where: Base-Base interactions energy: -199.323 where: short stacking energy: -104.179 Base-Backbone interact. energy: 0.146 local terms energy: -158.297519 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -323.195380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.195380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.195380 (E_RNA) where: Base-Base interactions energy: -180.885 where: short stacking energy: -78.594 Base-Backbone interact. energy: 0.088 local terms energy: -142.398628 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.518 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: 217 Temperature: 0.900000 Total energy: -883.099282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.099282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.099282 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -252.370 Base-Backbone interact. energy: -1.048 local terms energy: -274.860805 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -73.776 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -848.200425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.200425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.200425 (E_RNA) where: Base-Base interactions energy: -596.316 where: short stacking energy: -258.612 Base-Backbone interact. energy: -0.618 local terms energy: -251.265920 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -818.009103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.009103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.009103 (E_RNA) where: Base-Base interactions energy: -572.233 where: short stacking energy: -246.760 Base-Backbone interact. energy: 0.047 local terms energy: -245.823051 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -768.840023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.840023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.840023 (E_RNA) where: Base-Base interactions energy: -525.661 where: short stacking energy: -237.119 Base-Backbone interact. energy: -1.585 local terms energy: -241.594698 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -683.384605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.384605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.384605 (E_RNA) where: Base-Base interactions energy: -466.233 where: short stacking energy: -212.893 Base-Backbone interact. energy: -0.488 local terms energy: -216.663596 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -57.350 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -676.760476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.760476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.760476 (E_RNA) where: Base-Base interactions energy: -478.930 where: short stacking energy: -206.219 Base-Backbone interact. energy: 0.617 local terms energy: -198.447712 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -556.676935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.676935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.676935 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.279 local terms energy: -197.306911 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -439.860634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.860634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.860634 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.527 local terms energy: -176.454812 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -345.425105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.425105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425105 (E_RNA) where: Base-Base interactions energy: -183.306 where: short stacking energy: -106.493 Base-Backbone interact. energy: -1.360 local terms energy: -160.759610 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -342.350342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.350342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.350342 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -105.565 Base-Backbone interact. energy: 0.288 local terms energy: -153.480852 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -891.662352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.662352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.662352 (E_RNA) where: Base-Base interactions energy: -634.150 where: short stacking energy: -260.473 Base-Backbone interact. energy: -1.555 local terms energy: -255.957992 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -848.783114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.783114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.783114 (E_RNA) where: Base-Base interactions energy: -591.206 where: short stacking energy: -256.606 Base-Backbone interact. energy: -0.213 local terms energy: -257.364417 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -800.667406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.667406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.667406 (E_RNA) where: Base-Base interactions energy: -558.817 where: short stacking energy: -231.031 Base-Backbone interact. energy: -1.781 local terms energy: -240.069683 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -773.096923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.096923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.096923 (E_RNA) where: Base-Base interactions energy: -523.982 where: short stacking energy: -240.074 Base-Backbone interact. energy: -0.169 local terms energy: -248.946648 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -650.830308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.830308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.830308 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -176.561 Base-Backbone interact. energy: -1.660 local terms energy: -229.326749 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -668.429844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.429844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.429844 (E_RNA) where: Base-Base interactions energy: -459.300 where: short stacking energy: -192.193 Base-Backbone interact. energy: -1.170 local terms energy: -207.959444 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -46.158 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -533.771078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.771078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771078 (E_RNA) where: Base-Base interactions energy: -342.336 where: short stacking energy: -150.478 Base-Backbone interact. energy: -1.133 local terms energy: -190.301958 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -449.915549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.915549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.915549 (E_RNA) where: Base-Base interactions energy: -273.261 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.580 local terms energy: -176.074487 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -22.716 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -356.779454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.779454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.779454 (E_RNA) where: Base-Base interactions energy: -203.990 where: short stacking energy: -113.306 Base-Backbone interact. energy: 1.268 local terms energy: -154.057432 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -335.000582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.000582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.000582 (E_RNA) where: Base-Base interactions energy: -196.397 where: short stacking energy: -108.072 Base-Backbone interact. energy: 0.899 local terms energy: -139.502660 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -880.775717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.775717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.775717 (E_RNA) where: Base-Base interactions energy: -611.327 where: short stacking energy: -256.186 Base-Backbone interact. energy: -0.968 local terms energy: -268.480813 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -72.052 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -836.449927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.449927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.449927 (E_RNA) where: Base-Base interactions energy: -584.762 where: short stacking energy: -254.782 Base-Backbone interact. energy: -0.137 local terms energy: -251.551316 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -76.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -800.197939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.197939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.197939 (E_RNA) where: Base-Base interactions energy: -552.557 where: short stacking energy: -217.308 Base-Backbone interact. energy: -1.651 local terms energy: -245.989301 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -780.100200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.100200 (E_RNA) where: Base-Base interactions energy: -524.988 where: short stacking energy: -224.164 Base-Backbone interact. energy: -0.023 local terms energy: -255.089678 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -686.373302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.373302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.373302 (E_RNA) where: Base-Base interactions energy: -469.208 where: short stacking energy: -206.328 Base-Backbone interact. energy: -0.368 local terms energy: -216.797635 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -54.018 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -693.733282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.733282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.733282 (E_RNA) where: Base-Base interactions energy: -467.691 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.673 local terms energy: -225.369447 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -607.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.339347 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -184.071 Base-Backbone interact. energy: -0.835 local terms energy: -204.195550 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -425.860358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.860358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.860358 (E_RNA) where: Base-Base interactions energy: -260.007 where: short stacking energy: -105.851 Base-Backbone interact. energy: 0.159 local terms energy: -166.012031 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -360.967447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.967447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.967447 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -113.062 Base-Backbone interact. energy: -1.275 local terms energy: -165.496881 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -23.216 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -359.614769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.614769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.614769 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.664 local terms energy: -147.862592 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -878.901753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.901753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.901753 (E_RNA) where: Base-Base interactions energy: -619.249 where: short stacking energy: -273.387 Base-Backbone interact. energy: -0.798 local terms energy: -258.854510 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -75.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -844.490763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.490763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.490763 (E_RNA) where: Base-Base interactions energy: -578.029 where: short stacking energy: -259.862 Base-Backbone interact. energy: -0.737 local terms energy: -265.724222 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -829.114444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.114444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.114444 (E_RNA) where: Base-Base interactions energy: -576.433 where: short stacking energy: -233.429 Base-Backbone interact. energy: -3.132 local terms energy: -249.548702 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -66.662 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -770.844473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.844473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.844473 (E_RNA) where: Base-Base interactions energy: -549.506 where: short stacking energy: -235.475 Base-Backbone interact. energy: -0.351 local terms energy: -220.987507 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -699.299658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.299658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.299658 (E_RNA) where: Base-Base interactions energy: -469.236 where: short stacking energy: -200.845 Base-Backbone interact. energy: 0.218 local terms energy: -230.280846 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -59.712 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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -679.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.565614 (E_RNA) where: Base-Base interactions energy: -462.883 where: short stacking energy: -215.719 Base-Backbone interact. energy: -0.394 local terms energy: -216.288435 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -576.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637718 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.434 local terms energy: -184.750363 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -29.659 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -453.714147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.714147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.714147 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -121.430 Base-Backbone interact. energy: 3.857 local terms energy: -183.740863 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -28.887 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -358.978080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.978080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.978080 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -119.884 Base-Backbone interact. energy: 1.518 local terms energy: -151.993343 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -28.334 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -345.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.441507 (E_RNA) where: Base-Base interactions energy: -209.009 where: short stacking energy: -103.527 Base-Backbone interact. energy: 0.085 local terms energy: -136.517476 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -883.022882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.022882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.022882 (E_RNA) where: Base-Base interactions energy: -622.601 where: short stacking energy: -258.899 Base-Backbone interact. energy: -0.902 local terms energy: -259.520399 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -853.604521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.604521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.604521 (E_RNA) where: Base-Base interactions energy: -580.770 where: short stacking energy: -267.241 Base-Backbone interact. energy: -0.693 local terms energy: -272.141090 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -810.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.034227 (E_RNA) where: Base-Base interactions energy: -570.263 where: short stacking energy: -253.422 Base-Backbone interact. energy: 0.791 local terms energy: -240.562157 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -759.449901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.449901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.449901 (E_RNA) where: Base-Base interactions energy: -540.432 where: short stacking energy: -224.036 Base-Backbone interact. energy: -0.742 local terms energy: -218.276205 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -682.735748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.735748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.735748 (E_RNA) where: Base-Base interactions energy: -457.683 where: short stacking energy: -193.671 Base-Backbone interact. energy: -1.138 local terms energy: -223.914388 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -658.008653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.008653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.008653 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -197.835 Base-Backbone interact. energy: -1.379 local terms energy: -224.621057 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -51.835 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -607.962828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.962828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.962828 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -196.266 Base-Backbone interact. energy: -0.903 local terms energy: -198.745750 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -464.950901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.950901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.950901 (E_RNA) where: Base-Base interactions energy: -297.648 where: short stacking energy: -137.403 Base-Backbone interact. energy: 3.231 local terms energy: -170.533936 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -365.071535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071535 (E_RNA) where: Base-Base interactions energy: -211.116 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.996 local terms energy: -152.958827 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -327.301014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.301014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.301014 (E_RNA) where: Base-Base interactions energy: -179.459 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.632 local terms energy: -147.209731 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -879.744323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.744323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.744323 (E_RNA) where: Base-Base interactions energy: -614.600 where: short stacking energy: -255.212 Base-Backbone interact. energy: -1.501 local terms energy: -263.643502 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -832.847325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.847325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.847325 (E_RNA) where: Base-Base interactions energy: -578.827 where: short stacking energy: -262.094 Base-Backbone interact. energy: -0.178 local terms energy: -253.842345 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -768.340730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.340730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.340730 (E_RNA) where: Base-Base interactions energy: -554.729 where: short stacking energy: -226.203 Base-Backbone interact. energy: -1.125 local terms energy: -212.486911 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -802.680712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.680712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.680712 (E_RNA) where: Base-Base interactions energy: -552.693 where: short stacking energy: -228.230 Base-Backbone interact. energy: -0.220 local terms energy: -249.768202 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -677.062769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.062769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.062769 (E_RNA) where: Base-Base interactions energy: -445.684 where: short stacking energy: -201.746 Base-Backbone interact. energy: -1.698 local terms energy: -229.680777 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -638.044882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.044882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.044882 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -178.344 Base-Backbone interact. energy: -1.203 local terms energy: -201.632850 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -576.177084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177084 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.002 local terms energy: -194.422576 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -483.306076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.306076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.306076 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -137.603 Base-Backbone interact. energy: 0.830 local terms energy: -179.560827 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -352.374504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.374504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.374504 (E_RNA) where: Base-Base interactions energy: -185.657 where: short stacking energy: -102.516 Base-Backbone interact. energy: -1.096 local terms energy: -165.621878 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -14.334 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -343.298854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.298854 (E_RNA) where: Base-Base interactions energy: -187.188 where: short stacking energy: -93.576 Base-Backbone interact. energy: -0.469 local terms energy: -155.641508 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -886.110281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.110281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.110281 (E_RNA) where: Base-Base interactions energy: -618.075 where: short stacking energy: -262.656 Base-Backbone interact. energy: 0.019 local terms energy: -268.054967 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -836.029677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.029677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.029677 (E_RNA) where: Base-Base interactions energy: -580.289 where: short stacking energy: -256.614 Base-Backbone interact. energy: -0.074 local terms energy: -255.667020 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -75.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -761.156191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.156191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.156191 (E_RNA) where: Base-Base interactions energy: -520.054 where: short stacking energy: -231.270 Base-Backbone interact. energy: -0.851 local terms energy: -240.250364 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -63.385 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -774.967292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.967292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.967292 (E_RNA) where: Base-Base interactions energy: -535.212 where: short stacking energy: -223.369 Base-Backbone interact. energy: -1.121 local terms energy: -238.634400 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -683.800677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.800677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.800677 (E_RNA) where: Base-Base interactions energy: -472.491 where: short stacking energy: -196.290 Base-Backbone interact. energy: 0.552 local terms energy: -211.861345 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -674.719855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.719855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.719855 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -202.277 Base-Backbone interact. energy: -1.015 local terms energy: -224.736567 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -564.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400981 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -164.998 Base-Backbone interact. energy: -1.356 local terms energy: -184.146925 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -497.214496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.214496 (E_RNA) where: Base-Base interactions energy: -317.858 where: short stacking energy: -143.884 Base-Backbone interact. energy: 1.084 local terms energy: -180.440355 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -30.899 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -344.444050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.444050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.444050 (E_RNA) where: Base-Base interactions energy: -175.500 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.178 local terms energy: -168.766005 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -11.942 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -372.541708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.541708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.541708 (E_RNA) where: Base-Base interactions energy: -212.618 where: short stacking energy: -114.941 Base-Backbone interact. energy: 5.084 local terms energy: -165.007925 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -882.114935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.114935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.114935 (E_RNA) where: Base-Base interactions energy: -620.179 where: short stacking energy: -269.695 Base-Backbone interact. energy: -1.817 local terms energy: -260.118596 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -841.884663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.884663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.884663 (E_RNA) where: Base-Base interactions energy: -579.636 where: short stacking energy: -257.990 Base-Backbone interact. energy: -0.349 local terms energy: -261.899437 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -798.637090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.637090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.637090 (E_RNA) where: Base-Base interactions energy: -555.027 where: short stacking energy: -226.075 Base-Backbone interact. energy: -1.876 local terms energy: -241.734165 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -761.228290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.228290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.228290 (E_RNA) where: Base-Base interactions energy: -541.998 where: short stacking energy: -225.940 Base-Backbone interact. energy: -1.078 local terms energy: -218.152658 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -663.797497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.797497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.797497 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -207.948 Base-Backbone interact. energy: -1.049 local terms energy: -212.159261 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -50.727 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -656.398745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.398745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.398745 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -200.995 Base-Backbone interact. energy: -1.725 local terms energy: -234.278611 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -54.403 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -566.253873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.253873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253873 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -160.381 Base-Backbone interact. energy: 0.868 local terms energy: -172.008222 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.677 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -533.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.330307 (E_RNA) where: Base-Base interactions energy: -345.304 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.759 local terms energy: -187.266485 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -331.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387603 (E_RNA) where: Base-Base interactions energy: -178.283 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.168 local terms energy: -152.937079 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -14.153 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -343.598582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.598582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.598582 (E_RNA) where: Base-Base interactions energy: -187.914 where: short stacking energy: -96.549 Base-Backbone interact. energy: -0.508 local terms energy: -155.176215 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -890.704891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.704891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.704891 (E_RNA) where: Base-Base interactions energy: -630.606 where: short stacking energy: -255.254 Base-Backbone interact. energy: -1.767 local terms energy: -258.332041 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -842.244884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.244884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.244884 (E_RNA) where: Base-Base interactions energy: -582.632 where: short stacking energy: -250.366 Base-Backbone interact. energy: -1.552 local terms energy: -258.060550 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -73.210 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -801.037048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.037048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.037048 (E_RNA) where: Base-Base interactions energy: -559.943 where: short stacking energy: -222.065 Base-Backbone interact. energy: -1.416 local terms energy: -239.678766 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -759.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.323756 (E_RNA) where: Base-Base interactions energy: -513.516 where: short stacking energy: -206.592 Base-Backbone interact. energy: -0.798 local terms energy: -245.009232 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -682.172209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.172209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.172209 (E_RNA) where: Base-Base interactions energy: -453.367 where: short stacking energy: -203.838 Base-Backbone interact. energy: -1.523 local terms energy: -227.282068 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -580.219723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.219723 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.172 local terms energy: -192.305973 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -593.500741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500741 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -185.740 Base-Backbone interact. energy: -0.595 local terms energy: -190.465576 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -519.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.180567 (E_RNA) where: Base-Base interactions energy: -327.658 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.709 local terms energy: -190.813371 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -332.102854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.102854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.102854 (E_RNA) where: Base-Base interactions energy: -171.531 where: short stacking energy: -96.310 Base-Backbone interact. energy: 0.926 local terms energy: -161.498278 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -13.839 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -315.935460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.935460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.935460 (E_RNA) where: Base-Base interactions energy: -178.993 where: short stacking energy: -92.906 Base-Backbone interact. energy: 0.967 local terms energy: -137.909456 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -877.366680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.366680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.366680 (E_RNA) where: Base-Base interactions energy: -619.241 where: short stacking energy: -251.917 Base-Backbone interact. energy: -0.878 local terms energy: -257.247265 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -854.223031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.223031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.223031 (E_RNA) where: Base-Base interactions energy: -591.527 where: short stacking energy: -258.836 Base-Backbone interact. energy: -0.235 local terms energy: -262.460877 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -78.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -828.317597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.317597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.317597 (E_RNA) where: Base-Base interactions energy: -579.139 where: short stacking energy: -247.024 Base-Backbone interact. energy: -2.682 local terms energy: -246.496286 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -759.083012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.083012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.083012 (E_RNA) where: Base-Base interactions energy: -528.104 where: short stacking energy: -224.510 Base-Backbone interact. energy: -0.320 local terms energy: -230.658768 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -683.030023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.030023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.030023 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -192.525 Base-Backbone interact. energy: -1.045 local terms energy: -234.532390 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -55.014 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -625.675893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.675893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.675893 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -195.000 Base-Backbone interact. energy: -0.656 local terms energy: -192.533260 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -505.921860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921860 (E_RNA) where: Base-Base interactions energy: -305.647 where: short stacking energy: -155.047 Base-Backbone interact. energy: -1.838 local terms energy: -198.435916 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -552.642094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642094 (E_RNA) where: Base-Base interactions energy: -356.920 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.400 local terms energy: -195.322253 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -349.697733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.697733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.697733 (E_RNA) where: Base-Base interactions energy: -189.467 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.692 local terms energy: -159.538608 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -319.299637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.299637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.299637 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.884 local terms energy: -145.424279 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.800 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -879.310937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.310937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.310937 (E_RNA) where: Base-Base interactions energy: -605.209 where: short stacking energy: -247.155 Base-Backbone interact. energy: -1.356 local terms energy: -272.745579 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -74.246 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -839.125840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.125840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.125840 (E_RNA) where: Base-Base interactions energy: -584.358 where: short stacking energy: -265.959 Base-Backbone interact. energy: -0.040 local terms energy: -254.728820 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -80.285 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: 227 Temperature: 1.000000 Total energy: -827.004444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.004444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.004444 (E_RNA) where: Base-Base interactions energy: -576.790 where: short stacking energy: -239.161 Base-Backbone interact. energy: -2.634 local terms energy: -247.580492 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -762.119578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.119578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.119578 (E_RNA) where: Base-Base interactions energy: -532.470 where: short stacking energy: -215.741 Base-Backbone interact. energy: 0.258 local terms energy: -229.907616 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -663.328353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.328353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328353 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -190.973 Base-Backbone interact. energy: -2.055 local terms energy: -219.566701 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -641.913905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.913905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.913905 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -205.402 Base-Backbone interact. energy: 1.021 local terms energy: -206.900202 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -44.797 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -495.885103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.885103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.885103 (E_RNA) where: Base-Base interactions energy: -315.986 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.776 local terms energy: -179.123010 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -567.531666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531666 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.929 local terms energy: -178.152195 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -359.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.351128 (E_RNA) where: Base-Base interactions energy: -202.856 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.144 local terms energy: -156.351087 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -315.426050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.426050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.426050 (E_RNA) where: Base-Base interactions energy: -160.705 where: short stacking energy: -83.174 Base-Backbone interact. energy: -1.416 local terms energy: -153.304527 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -873.044946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.044946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.044946 (E_RNA) where: Base-Base interactions energy: -606.683 where: short stacking energy: -242.628 Base-Backbone interact. energy: -0.980 local terms energy: -265.381394 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -74.610 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -848.626442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.626442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.626442 (E_RNA) where: Base-Base interactions energy: -604.826 where: short stacking energy: -259.310 Base-Backbone interact. energy: -0.324 local terms energy: -243.476561 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -76.710 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -822.132163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.132163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.132163 (E_RNA) where: Base-Base interactions energy: -571.221 where: short stacking energy: -237.747 Base-Backbone interact. energy: -1.549 local terms energy: -249.361659 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -764.918040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.918040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.918040 (E_RNA) where: Base-Base interactions energy: -522.794 where: short stacking energy: -235.398 Base-Backbone interact. energy: -0.722 local terms energy: -241.401660 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -645.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.516763 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -191.489 Base-Backbone interact. energy: 3.313 local terms energy: -211.163754 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -626.578987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.578987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.578987 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -181.710 Base-Backbone interact. energy: -1.827 local terms energy: -206.657070 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -37.710 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -613.313206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.313206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.313206 (E_RNA) where: Base-Base interactions energy: -415.271 where: short stacking energy: -184.459 Base-Backbone interact. energy: -2.988 local terms energy: -195.053438 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -484.809022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.809022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.809022 (E_RNA) where: Base-Base interactions energy: -290.221 where: short stacking energy: -139.272 Base-Backbone interact. energy: -2.272 local terms energy: -192.315842 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -29.005 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -340.475797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.475797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.475797 (E_RNA) where: Base-Base interactions energy: -181.866 where: short stacking energy: -99.407 Base-Backbone interact. energy: 0.010 local terms energy: -158.619738 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -328.015177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.015177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.015177 (E_RNA) where: Base-Base interactions energy: -181.897 where: short stacking energy: -99.839 Base-Backbone interact. energy: -1.677 local terms energy: -144.440660 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -885.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.123477 (E_RNA) where: Base-Base interactions energy: -610.146 where: short stacking energy: -266.151 Base-Backbone interact. energy: -1.250 local terms energy: -273.728128 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -856.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.816355 (E_RNA) where: Base-Base interactions energy: -595.932 where: short stacking energy: -256.385 Base-Backbone interact. energy: -0.346 local terms energy: -260.537692 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -830.550829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.550829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.550829 (E_RNA) where: Base-Base interactions energy: -591.268 where: short stacking energy: -248.421 Base-Backbone interact. energy: -0.777 local terms energy: -238.506735 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -63.925 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: 229 Temperature: 1.050000 Total energy: -756.605216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.605216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.605216 (E_RNA) where: Base-Base interactions energy: -515.023 where: short stacking energy: -227.261 Base-Backbone interact. energy: -0.311 local terms energy: -241.271051 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -667.627414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.627414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.627414 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -205.405 Base-Backbone interact. energy: -2.006 local terms energy: -211.766970 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -631.539667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.539667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.539667 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -182.839 Base-Backbone interact. energy: -0.600 local terms energy: -198.076760 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -579.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907212 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -146.851 Base-Backbone interact. energy: 1.430 local terms energy: -207.579495 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -501.916430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.916430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.916430 (E_RNA) where: Base-Base interactions energy: -314.601 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.477 local terms energy: -186.838079 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -378.078493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.078493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.078493 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -118.522 Base-Backbone interact. energy: 0.042 local terms energy: -159.343113 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -27.539 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -328.301614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.301614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.301614 (E_RNA) where: Base-Base interactions energy: -179.622 where: short stacking energy: -86.386 Base-Backbone interact. energy: -1.053 local terms energy: -147.626200 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -864.464291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.464291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.464291 (E_RNA) where: Base-Base interactions energy: -602.639 where: short stacking energy: -258.802 Base-Backbone interact. energy: -0.908 local terms energy: -260.917582 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -841.418386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.418386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.418386 (E_RNA) where: Base-Base interactions energy: -585.065 where: short stacking energy: -259.320 Base-Backbone interact. energy: -0.116 local terms energy: -256.237015 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -78.739 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: 230 Temperature: 1.000000 Total energy: -831.787005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.787005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.787005 (E_RNA) where: Base-Base interactions energy: -589.486 where: short stacking energy: -248.584 Base-Backbone interact. energy: 1.412 local terms energy: -243.712613 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -782.410833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.410833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.410833 (E_RNA) where: Base-Base interactions energy: -543.905 where: short stacking energy: -237.551 Base-Backbone interact. energy: -0.117 local terms energy: -238.389057 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -69.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -651.838920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.838920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.838920 (E_RNA) where: Base-Base interactions energy: -443.401 where: short stacking energy: -190.621 Base-Backbone interact. energy: -2.800 local terms energy: -205.637635 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -647.243961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.243961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.243961 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -189.467 Base-Backbone interact. energy: -0.333 local terms energy: -204.604095 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -536.592249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592249 (E_RNA) where: Base-Base interactions energy: -346.159 where: short stacking energy: -172.217 Base-Backbone interact. energy: 1.033 local terms energy: -191.466198 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -573.171321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171321 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -143.797 Base-Backbone interact. energy: -1.214 local terms energy: -185.379687 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -398.924608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.924608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.924608 (E_RNA) where: Base-Base interactions energy: -222.295 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.433 local terms energy: -176.197530 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -319.115062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.115062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.115062 (E_RNA) where: Base-Base interactions energy: -175.965 where: short stacking energy: -97.118 Base-Backbone interact. energy: -1.467 local terms energy: -141.683738 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -875.817428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.817428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.817428 (E_RNA) where: Base-Base interactions energy: -615.808 where: short stacking energy: -254.956 Base-Backbone interact. energy: -0.006 local terms energy: -260.003341 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -866.853241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.853241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.853241 (E_RNA) where: Base-Base interactions energy: -609.394 where: short stacking energy: -262.216 Base-Backbone interact. energy: 0.517 local terms energy: -257.975833 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -72.869 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -824.068958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.068958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.068958 (E_RNA) where: Base-Base interactions energy: -579.657 where: short stacking energy: -256.739 Base-Backbone interact. energy: -0.093 local terms energy: -244.318938 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -786.721665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.721665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.721665 (E_RNA) where: Base-Base interactions energy: -546.454 where: short stacking energy: -229.861 Base-Backbone interact. energy: -1.484 local terms energy: -238.784058 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -671.624915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.624915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.624915 (E_RNA) where: Base-Base interactions energy: -453.503 where: short stacking energy: -193.506 Base-Backbone interact. energy: -0.980 local terms energy: -217.141498 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -621.009681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.009681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.009681 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.723 local terms energy: -191.614900 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -501.289463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.289463 (E_RNA) where: Base-Base interactions energy: -319.916 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.297 local terms energy: -181.076655 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.433 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: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -571.500917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500917 (E_RNA) where: Base-Base interactions energy: -372.385 where: short stacking energy: -146.481 Base-Backbone interact. energy: -1.880 local terms energy: -197.235437 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -364.413525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.413525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.413525 (E_RNA) where: Base-Base interactions energy: -197.854 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.097 local terms energy: -166.462685 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -318.302284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.302284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.302284 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -93.249 Base-Backbone interact. energy: 0.248 local terms energy: -141.490775 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -857.071886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.071886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.071886 (E_RNA) where: Base-Base interactions energy: -590.641 where: short stacking energy: -248.464 Base-Backbone interact. energy: 0.692 local terms energy: -267.122578 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -858.931575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.931575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.931575 (E_RNA) where: Base-Base interactions energy: -589.128 where: short stacking energy: -243.867 Base-Backbone interact. energy: -0.139 local terms energy: -269.664654 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -77.608 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -839.705907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.705907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.705907 (E_RNA) where: Base-Base interactions energy: -585.608 where: short stacking energy: -263.825 Base-Backbone interact. energy: -0.403 local terms energy: -253.694184 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -80.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -799.102694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.102694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.102694 (E_RNA) where: Base-Base interactions energy: -556.926 where: short stacking energy: -256.305 Base-Backbone interact. energy: 0.227 local terms energy: -242.403015 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -74.344 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -704.435468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.435468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.435468 (E_RNA) where: Base-Base interactions energy: -476.712 where: short stacking energy: -217.514 Base-Backbone interact. energy: -0.146 local terms energy: -227.577435 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -62.571 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -630.234961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.234961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.234961 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -191.788 Base-Backbone interact. energy: 3.921 local terms energy: -202.956554 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -587.779608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779608 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -168.191 Base-Backbone interact. energy: -1.101 local terms energy: -191.692496 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -42.006 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -503.673663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.673663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.673663 (E_RNA) where: Base-Base interactions energy: -329.256 where: short stacking energy: -168.049 Base-Backbone interact. energy: 2.901 local terms energy: -177.318272 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -41.569 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -326.606158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.606158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.606158 (E_RNA) where: Base-Base interactions energy: -175.068 where: short stacking energy: -106.800 Base-Backbone interact. energy: 0.429 local terms energy: -151.967730 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -6.262 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -322.124297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124297 (E_RNA) where: Base-Base interactions energy: -193.159 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.955 local terms energy: -128.010094 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -857.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.500126 (E_RNA) where: Base-Base interactions energy: -601.822 where: short stacking energy: -247.876 Base-Backbone interact. energy: -1.384 local terms energy: -254.294516 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -848.834192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.834192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.834192 (E_RNA) where: Base-Base interactions energy: -587.569 where: short stacking energy: -251.372 Base-Backbone interact. energy: -0.696 local terms energy: -260.569579 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -844.813153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.813153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.813153 (E_RNA) where: Base-Base interactions energy: -576.258 where: short stacking energy: -243.111 Base-Backbone interact. energy: -0.885 local terms energy: -267.670357 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -73.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -792.487524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.487524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.487524 (E_RNA) where: Base-Base interactions energy: -533.502 where: short stacking energy: -254.273 Base-Backbone interact. energy: -0.177 local terms energy: -258.809103 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -73.519 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: 233 Temperature: 1.100000 Total energy: -698.444209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.444209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.444209 (E_RNA) where: Base-Base interactions energy: -480.906 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.846 local terms energy: -216.692377 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -663.331815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.331815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.331815 (E_RNA) where: Base-Base interactions energy: -452.036 where: short stacking energy: -195.985 Base-Backbone interact. energy: 1.218 local terms energy: -212.513613 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -583.476427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476427 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.899 local terms energy: -183.691315 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -37.417 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -495.375977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375977 (E_RNA) where: Base-Base interactions energy: -316.583 where: short stacking energy: -148.812 Base-Backbone interact. energy: -1.806 local terms energy: -176.987225 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -334.321092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.321092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.321092 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -105.486 Base-Backbone interact. energy: 0.220 local terms energy: -161.164991 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -320.884951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.884951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.884951 (E_RNA) where: Base-Base interactions energy: -178.427 where: short stacking energy: -94.188 Base-Backbone interact. energy: -0.015 local terms energy: -142.442611 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -858.338803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.338803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.338803 (E_RNA) where: Base-Base interactions energy: -587.560 where: short stacking energy: -271.859 Base-Backbone interact. energy: 0.222 local terms energy: -271.000925 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -79.144 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -837.932092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.932092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.932092 (E_RNA) where: Base-Base interactions energy: -588.778 where: short stacking energy: -246.208 Base-Backbone interact. energy: -0.589 local terms energy: -248.565761 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -846.088064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.088064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.088064 (E_RNA) where: Base-Base interactions energy: -598.451 where: short stacking energy: -247.682 Base-Backbone interact. energy: -1.345 local terms energy: -246.291913 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -67.551 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -761.349944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.349944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.349944 (E_RNA) where: Base-Base interactions energy: -516.167 where: short stacking energy: -221.697 Base-Backbone interact. energy: -1.638 local terms energy: -243.544157 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -64.554 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -678.820780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820780 (E_RNA) where: Base-Base interactions energy: -474.328 where: short stacking energy: -207.499 Base-Backbone interact. energy: -1.793 local terms energy: -202.699648 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -654.654105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.654105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.654105 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -197.193 Base-Backbone interact. energy: -4.168 local terms energy: -220.598132 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -526.906898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.906898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906898 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -134.479 Base-Backbone interact. energy: 0.682 local terms energy: -196.512004 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -510.713027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.713027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713027 (E_RNA) where: Base-Base interactions energy: -315.513 where: short stacking energy: -134.741 Base-Backbone interact. energy: -1.416 local terms energy: -193.783886 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -350.621402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.621402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.621402 (E_RNA) where: Base-Base interactions energy: -200.825 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.004 local terms energy: -149.792194 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -335.163701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.163701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.163701 (E_RNA) where: Base-Base interactions energy: -182.594 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.550 local terms energy: -152.019301 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -858.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.606510 (E_RNA) where: Base-Base interactions energy: -599.542 where: short stacking energy: -275.111 Base-Backbone interact. energy: -1.139 local terms energy: -257.925173 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -79.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -869.317207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.317207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.317207 (E_RNA) where: Base-Base interactions energy: -602.595 where: short stacking energy: -253.512 Base-Backbone interact. energy: -2.557 local terms energy: -264.165239 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -75.882 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -839.634670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.634670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.634670 (E_RNA) where: Base-Base interactions energy: -583.886 where: short stacking energy: -241.479 Base-Backbone interact. energy: -1.830 local terms energy: -253.917784 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -787.550087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.550087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.550087 (E_RNA) where: Base-Base interactions energy: -550.260 where: short stacking energy: -232.430 Base-Backbone interact. energy: 0.362 local terms energy: -237.652222 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -69.307 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -679.764253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.764253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.764253 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -207.547 Base-Backbone interact. energy: -0.861 local terms energy: -214.604312 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -645.353442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.353442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.353442 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -182.862 Base-Backbone interact. energy: -0.468 local terms energy: -223.504117 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -50.370 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -555.001081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001081 (E_RNA) where: Base-Base interactions energy: -360.716 where: short stacking energy: -155.717 Base-Backbone interact. energy: -1.565 local terms energy: -192.719879 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -487.241804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.241804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241804 (E_RNA) where: Base-Base interactions energy: -325.863 where: short stacking energy: -135.764 Base-Backbone interact. energy: -1.180 local terms energy: -160.198100 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -395.088535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.088535 (E_RNA) where: Base-Base interactions energy: -234.181 where: short stacking energy: -102.680 Base-Backbone interact. energy: -1.964 local terms energy: -158.944114 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -313.475250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.475250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.475250 (E_RNA) where: Base-Base interactions energy: -154.937 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.529 local terms energy: -158.008792 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -33.011 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -870.546999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.546999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.546999 (E_RNA) where: Base-Base interactions energy: -611.211 where: short stacking energy: -277.328 Base-Backbone interact. energy: -1.008 local terms energy: -258.327805 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -868.796931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.796931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.796931 (E_RNA) where: Base-Base interactions energy: -609.027 where: short stacking energy: -252.876 Base-Backbone interact. energy: -1.497 local terms energy: -258.272261 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -76.537 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -836.537199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.537199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.537199 (E_RNA) where: Base-Base interactions energy: -572.431 where: short stacking energy: -247.420 Base-Backbone interact. energy: -0.456 local terms energy: -263.649633 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -757.950118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.950118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.950118 (E_RNA) where: Base-Base interactions energy: -519.230 where: short stacking energy: -211.701 Base-Backbone interact. energy: 0.078 local terms energy: -238.797327 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -677.662347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.662347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.662347 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -206.847 Base-Backbone interact. energy: 0.520 local terms energy: -233.319885 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -654.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296871 (E_RNA) where: Base-Base interactions energy: -447.243 where: short stacking energy: -198.529 Base-Backbone interact. energy: -0.687 local terms energy: -206.367282 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -553.384425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.384425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.384425 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.954 local terms energy: -188.011219 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -469.046287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.046287 (E_RNA) where: Base-Base interactions energy: -309.165 where: short stacking energy: -139.686 Base-Backbone interact. energy: 0.052 local terms energy: -159.933065 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -27.833 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -400.988546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.988546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.988546 (E_RNA) where: Base-Base interactions energy: -254.060 where: short stacking energy: -126.661 Base-Backbone interact. energy: -1.693 local terms energy: -145.235768 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -9.755 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -313.272660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.272660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.272660 (E_RNA) where: Base-Base interactions energy: -176.144 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.713 local terms energy: -136.415084 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -852.061391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.061391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.061391 (E_RNA) where: Base-Base interactions energy: -586.656 where: short stacking energy: -241.460 Base-Backbone interact. energy: -0.973 local terms energy: -264.432542 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -862.154910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.154910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.154910 (E_RNA) where: Base-Base interactions energy: -604.549 where: short stacking energy: -262.413 Base-Backbone interact. energy: -3.232 local terms energy: -254.374036 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -831.321515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.321515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.321515 (E_RNA) where: Base-Base interactions energy: -594.143 where: short stacking energy: -250.425 Base-Backbone interact. energy: 0.111 local terms energy: -237.289760 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -767.456826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.456826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.456826 (E_RNA) where: Base-Base interactions energy: -532.742 where: short stacking energy: -236.987 Base-Backbone interact. energy: -0.530 local terms energy: -234.184098 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -685.590004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.590004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.590004 (E_RNA) where: Base-Base interactions energy: -462.767 where: short stacking energy: -192.734 Base-Backbone interact. energy: -1.413 local terms energy: -221.409956 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -674.280166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.280166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.280166 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -207.559 Base-Backbone interact. energy: -0.048 local terms energy: -204.642234 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.927927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927927 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -174.113 Base-Backbone interact. energy: 0.112 local terms energy: -184.785576 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -426.730636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.730636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.730636 (E_RNA) where: Base-Base interactions energy: -280.898 where: short stacking energy: -134.437 Base-Backbone interact. energy: -1.139 local terms energy: -144.693479 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.801 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -464.076791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.076791 (E_RNA) where: Base-Base interactions energy: -285.227 where: short stacking energy: -146.387 Base-Backbone interact. energy: -1.467 local terms energy: -177.382894 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -39.803 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -317.947938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.947938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.947938 (E_RNA) where: Base-Base interactions energy: -185.205 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.970 local terms energy: -131.772418 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -872.216659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.216659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.216659 (E_RNA) where: Base-Base interactions energy: -603.765 where: short stacking energy: -269.728 Base-Backbone interact. energy: -0.934 local terms energy: -267.517598 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -78.908 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -854.303078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.303078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.303078 (E_RNA) where: Base-Base interactions energy: -586.365 where: short stacking energy: -265.855 Base-Backbone interact. energy: -0.599 local terms energy: -267.338910 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -836.717036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.717036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.717036 (E_RNA) where: Base-Base interactions energy: -583.578 where: short stacking energy: -247.256 Base-Backbone interact. energy: -3.552 local terms energy: -249.587101 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -75.853 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -770.109511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.109511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.109511 (E_RNA) where: Base-Base interactions energy: -533.587 where: short stacking energy: -230.098 Base-Backbone interact. energy: 0.763 local terms energy: -237.285557 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -71.277 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -683.003446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.003446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.003446 (E_RNA) where: Base-Base interactions energy: -478.396 where: short stacking energy: -203.669 Base-Backbone interact. energy: -0.841 local terms energy: -203.766388 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -39.445 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -696.035975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.035975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.035975 (E_RNA) where: Base-Base interactions energy: -470.890 where: short stacking energy: -210.918 Base-Backbone interact. energy: -0.709 local terms energy: -224.436226 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -559.662999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662999 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -152.850 Base-Backbone interact. energy: -2.281 local terms energy: -181.581853 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -425.191967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.191967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.191967 (E_RNA) where: Base-Base interactions energy: -262.366 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.451 local terms energy: -162.374525 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -19.055 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -506.226920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.226920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.226920 (E_RNA) where: Base-Base interactions energy: -312.423 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.688 local terms energy: -193.116254 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -28.136 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -326.276116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.276116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.276116 (E_RNA) where: Base-Base interactions energy: -181.840 where: short stacking energy: -101.548 Base-Backbone interact. energy: 1.378 local terms energy: -145.814458 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -893.099381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.099381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.099381 (E_RNA) where: Base-Base interactions energy: -621.067 where: short stacking energy: -256.502 Base-Backbone interact. energy: -1.463 local terms energy: -270.570229 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -78.887 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -840.815584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.815584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.815584 (E_RNA) where: Base-Base interactions energy: -574.746 where: short stacking energy: -248.366 Base-Backbone interact. energy: -0.593 local terms energy: -265.476417 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -74.455 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -834.516025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.516025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.516025 (E_RNA) where: Base-Base interactions energy: -565.847 where: short stacking energy: -260.033 Base-Backbone interact. energy: -0.380 local terms energy: -268.289062 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -79.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -778.251369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.251369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.251369 (E_RNA) where: Base-Base interactions energy: -550.956 where: short stacking energy: -229.112 Base-Backbone interact. energy: -0.422 local terms energy: -226.873700 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -696.041962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.041962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.041962 (E_RNA) where: Base-Base interactions energy: -477.664 where: short stacking energy: -192.887 Base-Backbone interact. energy: -0.928 local terms energy: -217.450221 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -680.711044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.711044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.711044 (E_RNA) where: Base-Base interactions energy: -470.197 where: short stacking energy: -223.057 Base-Backbone interact. energy: 0.165 local terms energy: -210.679315 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -56.911 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: 239 Temperature: 1.200000 Total energy: -569.883730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883730 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.589 local terms energy: -196.585630 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -519.694535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.694535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.694535 (E_RNA) where: Base-Base interactions energy: -328.331 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.561 local terms energy: -190.802811 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -413.718321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.718321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.718321 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.729 local terms energy: -166.944488 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -21.721 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -332.563669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.563669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.563669 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -94.429 Base-Backbone interact. energy: 0.163 local terms energy: -153.669652 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -3.721 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: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -883.102423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.102423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.102423 (E_RNA) where: Base-Base interactions energy: -612.527 where: short stacking energy: -268.530 Base-Backbone interact. energy: -1.480 local terms energy: -269.095131 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -78.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -846.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.248767 (E_RNA) where: Base-Base interactions energy: -587.880 where: short stacking energy: -254.160 Base-Backbone interact. energy: 1.130 local terms energy: -259.498271 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -72.294 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -822.907953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.907953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.907953 (E_RNA) where: Base-Base interactions energy: -578.214 where: short stacking energy: -249.145 Base-Backbone interact. energy: -0.798 local terms energy: -243.895559 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -752.749603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.749603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.749603 (E_RNA) where: Base-Base interactions energy: -510.591 where: short stacking energy: -218.082 Base-Backbone interact. energy: -0.339 local terms energy: -241.819707 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -714.091312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.091312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.091312 (E_RNA) where: Base-Base interactions energy: -503.451 where: short stacking energy: -232.694 Base-Backbone interact. energy: 0.398 local terms energy: -211.038410 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -67.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -659.203744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.203744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.203744 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -201.568 Base-Backbone interact. energy: 1.923 local terms energy: -210.177614 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -555.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902194 (E_RNA) where: Base-Base interactions energy: -373.892 where: short stacking energy: -172.775 Base-Backbone interact. energy: -2.247 local terms energy: -179.763165 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -488.246202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.246202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.246202 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.614 local terms energy: -178.159700 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -421.169130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.169130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169130 (E_RNA) where: Base-Base interactions energy: -250.015 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.442 local terms energy: -170.712564 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -325.433054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.433054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.433054 (E_RNA) where: Base-Base interactions energy: -183.928 where: short stacking energy: -106.675 Base-Backbone interact. energy: 0.668 local terms energy: -142.172641 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -885.634789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.634789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.634789 (E_RNA) where: Base-Base interactions energy: -634.638 where: short stacking energy: -269.250 Base-Backbone interact. energy: -0.842 local terms energy: -250.155010 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -73.909 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -851.976897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.976897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.976897 (E_RNA) where: Base-Base interactions energy: -603.177 where: short stacking energy: -269.257 Base-Backbone interact. energy: -1.961 local terms energy: -246.838770 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -83.537 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -850.610825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.610825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.610825 (E_RNA) where: Base-Base interactions energy: -582.741 where: short stacking energy: -246.751 Base-Backbone interact. energy: -1.748 local terms energy: -266.121526 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -76.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -777.525748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.525748 (E_RNA) where: Base-Base interactions energy: -534.967 where: short stacking energy: -232.742 Base-Backbone interact. energy: -0.295 local terms energy: -242.264513 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -706.329691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.329691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.329691 (E_RNA) where: Base-Base interactions energy: -490.721 where: short stacking energy: -220.219 Base-Backbone interact. energy: 0.932 local terms energy: -216.540704 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -661.885964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.885964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.885964 (E_RNA) where: Base-Base interactions energy: -457.295 where: short stacking energy: -201.486 Base-Backbone interact. energy: -1.485 local terms energy: -203.105778 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -577.834926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834926 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.431 local terms energy: -199.228989 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -43.278 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -538.383053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383053 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.346 local terms energy: -188.456175 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.180 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -433.067355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.067355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.067355 (E_RNA) where: Base-Base interactions energy: -280.213 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.552 local terms energy: -152.302288 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -18.906 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -337.939180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.939180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.939180 (E_RNA) where: Base-Base interactions energy: -197.241 where: short stacking energy: -117.363 Base-Backbone interact. energy: 0.981 local terms energy: -141.679463 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -9.378 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -894.985886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.985886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.985886 (E_RNA) where: Base-Base interactions energy: -626.914 where: short stacking energy: -268.182 Base-Backbone interact. energy: -1.235 local terms energy: -266.836057 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -856.735188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.735188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.735188 (E_RNA) where: Base-Base interactions energy: -582.318 where: short stacking energy: -261.744 Base-Backbone interact. energy: -1.502 local terms energy: -272.915198 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -77.115 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -827.306763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.306763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.306763 (E_RNA) where: Base-Base interactions energy: -576.089 where: short stacking energy: -249.854 Base-Backbone interact. energy: -2.591 local terms energy: -248.626713 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -71.061 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -768.476061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.476061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.476061 (E_RNA) where: Base-Base interactions energy: -526.061 where: short stacking energy: -236.942 Base-Backbone interact. energy: 0.117 local terms energy: -242.532899 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -656.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.131922 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -199.162 Base-Backbone interact. energy: -1.359 local terms energy: -217.713173 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -697.425337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.425337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.425337 (E_RNA) where: Base-Base interactions energy: -474.676 where: short stacking energy: -205.182 Base-Backbone interact. energy: 1.054 local terms energy: -223.804111 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.567543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567543 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -181.491 Base-Backbone interact. energy: -0.369 local terms energy: -197.391433 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -530.134871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.134871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134871 (E_RNA) where: Base-Base interactions energy: -352.326 where: short stacking energy: -144.773 Base-Backbone interact. energy: 2.436 local terms energy: -180.243941 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -446.723170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.723170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.723170 (E_RNA) where: Base-Base interactions energy: -272.725 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.397 local terms energy: -173.600509 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -327.204669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.204669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.204669 (E_RNA) where: Base-Base interactions energy: -179.007 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.840 local terms energy: -147.358171 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -6.845 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -882.319035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.319035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.319035 (E_RNA) where: Base-Base interactions energy: -611.218 where: short stacking energy: -262.578 Base-Backbone interact. energy: 1.019 local terms energy: -272.119865 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -852.032709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.032709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.032709 (E_RNA) where: Base-Base interactions energy: -589.693 where: short stacking energy: -272.379 Base-Backbone interact. energy: -0.254 local terms energy: -262.085618 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -76.345 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -816.744222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.744222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.744222 (E_RNA) where: Base-Base interactions energy: -566.657 where: short stacking energy: -242.204 Base-Backbone interact. energy: -1.960 local terms energy: -248.127203 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -69.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -767.998664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.998664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.998664 (E_RNA) where: Base-Base interactions energy: -522.007 where: short stacking energy: -231.753 Base-Backbone interact. energy: -0.003 local terms energy: -245.988528 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -67.640 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -663.824354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.824354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.824354 (E_RNA) where: Base-Base interactions energy: -451.784 where: short stacking energy: -197.726 Base-Backbone interact. energy: -0.336 local terms energy: -211.704519 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -694.459048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.459048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.459048 (E_RNA) where: Base-Base interactions energy: -459.853 where: short stacking energy: -193.657 Base-Backbone interact. energy: -1.415 local terms energy: -233.191090 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -566.598381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.598381 (E_RNA) where: Base-Base interactions energy: -377.750 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.881 local terms energy: -187.967902 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -561.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855541 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.872 local terms energy: -163.253318 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -420.758863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.758863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.758863 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -115.897 Base-Backbone interact. energy: -0.921 local terms energy: -161.981857 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -321.913383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.913383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.913383 (E_RNA) where: Base-Base interactions energy: -171.332 where: short stacking energy: -92.910 Base-Backbone interact. energy: 1.559 local terms energy: -152.139923 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -855.917937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.917937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.917937 (E_RNA) where: Base-Base interactions energy: -591.293 where: short stacking energy: -255.387 Base-Backbone interact. energy: 1.505 local terms energy: -266.130048 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -76.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -875.695826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.695826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.695826 (E_RNA) where: Base-Base interactions energy: -617.486 where: short stacking energy: -260.802 Base-Backbone interact. energy: -0.884 local terms energy: -257.325516 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -77.631 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -822.476751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.476751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.476751 (E_RNA) where: Base-Base interactions energy: -580.997 where: short stacking energy: -250.562 Base-Backbone interact. energy: -0.267 local terms energy: -241.211865 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -74.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -801.302980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.302980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.302980 (E_RNA) where: Base-Base interactions energy: -553.516 where: short stacking energy: -251.017 Base-Backbone interact. energy: -0.252 local terms energy: -247.534711 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -674.041996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.041996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.041996 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -207.071 Base-Backbone interact. energy: -1.013 local terms energy: -228.693290 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -646.622920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.622920 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -198.218 Base-Backbone interact. energy: 0.370 local terms energy: -205.797684 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -537.080414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.080414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080414 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -148.070 Base-Backbone interact. energy: -1.243 local terms energy: -186.627789 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -20.663 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -556.597385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.597385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597385 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -159.070 Base-Backbone interact. energy: 0.401 local terms energy: -184.586510 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -42.214 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: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -448.365933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.365933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.365933 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.795 local terms energy: -187.045694 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -34.705 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -363.887419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.887419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.887419 (E_RNA) where: Base-Base interactions energy: -220.683 where: short stacking energy: -108.109 Base-Backbone interact. energy: 2.245 local terms energy: -145.449041 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -864.458745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.458745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.458745 (E_RNA) where: Base-Base interactions energy: -601.728 where: short stacking energy: -276.454 Base-Backbone interact. energy: -0.607 local terms energy: -262.124521 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -872.956390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.956390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.956390 (E_RNA) where: Base-Base interactions energy: -606.636 where: short stacking energy: -251.199 Base-Backbone interact. energy: -1.063 local terms energy: -265.256896 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -828.346129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.346129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.346129 (E_RNA) where: Base-Base interactions energy: -569.906 where: short stacking energy: -242.221 Base-Backbone interact. energy: -0.322 local terms energy: -258.117626 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -751.726144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.726144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.726144 (E_RNA) where: Base-Base interactions energy: -522.289 where: short stacking energy: -230.668 Base-Backbone interact. energy: -1.567 local terms energy: -227.870291 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -677.110824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.110824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.110824 (E_RNA) where: Base-Base interactions energy: -459.864 where: short stacking energy: -211.293 Base-Backbone interact. energy: -1.225 local terms energy: -216.021123 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -56.247 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -627.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.014520 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -195.403 Base-Backbone interact. energy: -1.867 local terms energy: -204.994713 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -542.417078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.417078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417078 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.404 local terms energy: -180.102692 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -445.641636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.641636 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -129.455 Base-Backbone interact. energy: 3.075 local terms energy: -168.138922 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -549.726934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.726934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.726934 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -174.415 Base-Backbone interact. energy: 0.071 local terms energy: -186.428329 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -327.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.728387 (E_RNA) where: Base-Base interactions energy: -159.716 where: short stacking energy: -95.359 Base-Backbone interact. energy: -0.340 local terms energy: -167.672429 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -13.485 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -861.110907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.110907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.110907 (E_RNA) where: Base-Base interactions energy: -591.324 where: short stacking energy: -260.353 Base-Backbone interact. energy: -1.115 local terms energy: -268.672032 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -81.446 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -865.985553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.985553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.985553 (E_RNA) where: Base-Base interactions energy: -613.385 where: short stacking energy: -261.793 Base-Backbone interact. energy: -0.925 local terms energy: -251.675327 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -826.753250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.753250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.753250 (E_RNA) where: Base-Base interactions energy: -575.501 where: short stacking energy: -238.022 Base-Backbone interact. energy: -0.740 local terms energy: -250.512264 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -746.814395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.814395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.814395 (E_RNA) where: Base-Base interactions energy: -512.010 where: short stacking energy: -221.694 Base-Backbone interact. energy: -2.228 local terms energy: -232.575854 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -66.049 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -655.885877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.885877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.885877 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -199.074 Base-Backbone interact. energy: -0.012 local terms energy: -217.350196 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -48.202 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -635.143761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.143761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.143761 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -185.073 Base-Backbone interact. energy: -2.002 local terms energy: -194.098605 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -535.354695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354695 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -155.924 Base-Backbone interact. energy: 1.959 local terms energy: -182.129108 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -28.275 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -463.046565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.046565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.046565 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -130.839 Base-Backbone interact. energy: 0.183 local terms energy: -178.931114 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -512.655782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.655782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.655782 (E_RNA) where: Base-Base interactions energy: -345.171 where: short stacking energy: -150.491 Base-Backbone interact. energy: 0.551 local terms energy: -168.035863 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -331.285002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.285002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.285002 (E_RNA) where: Base-Base interactions energy: -166.964 where: short stacking energy: -101.092 Base-Backbone interact. energy: -0.387 local terms energy: -163.934213 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -855.337695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.337695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.337695 (E_RNA) where: Base-Base interactions energy: -581.115 where: short stacking energy: -263.366 Base-Backbone interact. energy: -1.126 local terms energy: -273.096862 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -80.477 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -840.131030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.131030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.131030 (E_RNA) where: Base-Base interactions energy: -586.744 where: short stacking energy: -245.311 Base-Backbone interact. energy: -1.407 local terms energy: -251.980723 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -76.978 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -835.461652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.461652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.461652 (E_RNA) where: Base-Base interactions energy: -590.590 where: short stacking energy: -242.608 Base-Backbone interact. energy: -1.784 local terms energy: -243.087890 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -782.387944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.387944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.387944 (E_RNA) where: Base-Base interactions energy: -543.652 where: short stacking energy: -219.068 Base-Backbone interact. energy: 3.323 local terms energy: -242.058715 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -638.375623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.375623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.375623 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.856 local terms energy: -219.529172 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -630.940985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.940985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.940985 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -186.761 Base-Backbone interact. energy: -2.029 local terms energy: -191.057212 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -40.846 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -547.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.615954 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.820 local terms energy: -202.618163 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -549.827069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.827069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827069 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -151.940 Base-Backbone interact. energy: 0.810 local terms energy: -193.590949 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -432.768634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.768634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.768634 (E_RNA) where: Base-Base interactions energy: -269.952 where: short stacking energy: -129.232 Base-Backbone interact. energy: 2.536 local terms energy: -165.352631 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.517 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -341.650222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.650222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.650222 (E_RNA) where: Base-Base interactions energy: -198.631 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.555 local terms energy: -142.464269 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -860.110735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.110735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.110735 (E_RNA) where: Base-Base interactions energy: -600.390 where: short stacking energy: -259.958 Base-Backbone interact. energy: -1.538 local terms energy: -258.182067 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -849.160620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.160620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.160620 (E_RNA) where: Base-Base interactions energy: -586.301 where: short stacking energy: -249.648 Base-Backbone interact. energy: -0.567 local terms energy: -262.293069 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -859.573629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.573629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.573629 (E_RNA) where: Base-Base interactions energy: -606.643 where: short stacking energy: -262.546 Base-Backbone interact. energy: -1.706 local terms energy: -251.225030 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -73.893 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -771.558146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.558146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.558146 (E_RNA) where: Base-Base interactions energy: -526.772 where: short stacking energy: -229.264 Base-Backbone interact. energy: -0.912 local terms energy: -243.874364 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -66.174 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -672.904610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.904610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.904610 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -204.027 Base-Backbone interact. energy: -1.103 local terms energy: -248.834419 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -57.597 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -617.343012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.343012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.343012 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.214 local terms energy: -198.224285 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -550.767918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.767918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.767918 (E_RNA) where: Base-Base interactions energy: -342.270 where: short stacking energy: -152.455 Base-Backbone interact. energy: -1.374 local terms energy: -207.123728 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -540.258915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258915 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.117 local terms energy: -180.226397 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -31.276 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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -396.044906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.044906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.044906 (E_RNA) where: Base-Base interactions energy: -238.932 where: short stacking energy: -116.850 Base-Backbone interact. energy: 0.763 local terms energy: -157.875601 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -8.899 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -336.913093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.913093 (E_RNA) where: Base-Base interactions energy: -195.616 where: short stacking energy: -87.310 Base-Backbone interact. energy: 0.037 local terms energy: -141.334380 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -856.257487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.257487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.257487 (E_RNA) where: Base-Base interactions energy: -589.142 where: short stacking energy: -258.608 Base-Backbone interact. energy: -0.181 local terms energy: -266.935019 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -67.329 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -869.549378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.549378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.549378 (E_RNA) where: Base-Base interactions energy: -613.573 where: short stacking energy: -259.161 Base-Backbone interact. energy: -1.107 local terms energy: -254.869721 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -836.908407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.908407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.908407 (E_RNA) where: Base-Base interactions energy: -567.857 where: short stacking energy: -245.109 Base-Backbone interact. energy: -0.874 local terms energy: -268.177738 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -80.277 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -773.077350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.077350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.077350 (E_RNA) where: Base-Base interactions energy: -541.127 where: short stacking energy: -214.143 Base-Backbone interact. energy: -0.135 local terms energy: -231.815819 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -677.771751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.771751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.771751 (E_RNA) where: Base-Base interactions energy: -466.144 where: short stacking energy: -200.606 Base-Backbone interact. energy: -1.424 local terms energy: -210.203944 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -680.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.807658 (E_RNA) where: Base-Base interactions energy: -473.085 where: short stacking energy: -200.697 Base-Backbone interact. energy: -1.464 local terms energy: -206.258345 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -469.421174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421174 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -152.467 Base-Backbone interact. energy: -4.583 local terms energy: -174.369157 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -554.221631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221631 (E_RNA) where: Base-Base interactions energy: -369.864 where: short stacking energy: -180.479 Base-Backbone interact. energy: -0.611 local terms energy: -183.747098 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -441.669752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.669752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.669752 (E_RNA) where: Base-Base interactions energy: -273.570 where: short stacking energy: -126.588 Base-Backbone interact. energy: -1.740 local terms energy: -166.360179 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -340.049125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.049125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.049125 (E_RNA) where: Base-Base interactions energy: -195.634 where: short stacking energy: -93.227 Base-Backbone interact. energy: 3.724 local terms energy: -148.139512 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -880.347540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.347540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.347540 (E_RNA) where: Base-Base interactions energy: -611.691 where: short stacking energy: -254.055 Base-Backbone interact. energy: -0.412 local terms energy: -268.244281 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -851.712387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.712387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.712387 (E_RNA) where: Base-Base interactions energy: -592.834 where: short stacking energy: -262.162 Base-Backbone interact. energy: 0.070 local terms energy: -258.947754 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -76.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -832.542724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.542724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.542724 (E_RNA) where: Base-Base interactions energy: -580.065 where: short stacking energy: -245.863 Base-Backbone interact. energy: -0.600 local terms energy: -251.878054 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -775.542279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.542279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.542279 (E_RNA) where: Base-Base interactions energy: -529.552 where: short stacking energy: -222.275 Base-Backbone interact. energy: -0.906 local terms energy: -245.084761 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -679.486075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.486075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.486075 (E_RNA) where: Base-Base interactions energy: -480.557 where: short stacking energy: -204.550 Base-Backbone interact. energy: -0.347 local terms energy: -198.581736 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -682.385002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.385002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.385002 (E_RNA) where: Base-Base interactions energy: -471.355 where: short stacking energy: -203.751 Base-Backbone interact. energy: 2.034 local terms energy: -213.064032 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -548.471562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471562 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -159.450 Base-Backbone interact. energy: 3.488 local terms energy: -186.486715 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -27.782 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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -473.464020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.464020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464020 (E_RNA) where: Base-Base interactions energy: -294.940 where: short stacking energy: -144.414 Base-Backbone interact. energy: 0.218 local terms energy: -178.741666 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -21.913 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -475.329579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.329579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.329579 (E_RNA) where: Base-Base interactions energy: -309.596 where: short stacking energy: -154.178 Base-Backbone interact. energy: 0.313 local terms energy: -166.046615 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -342.299244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.299244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.299244 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -113.752 Base-Backbone interact. energy: -1.542 local terms energy: -137.905782 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -891.829166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.829166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.829166 (E_RNA) where: Base-Base interactions energy: -622.924 where: short stacking energy: -261.077 Base-Backbone interact. energy: -1.716 local terms energy: -267.189822 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -78.177 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -844.128171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.128171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.128171 (E_RNA) where: Base-Base interactions energy: -585.204 where: short stacking energy: -263.357 Base-Backbone interact. energy: -0.265 local terms energy: -258.658804 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -820.822379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.822379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.822379 (E_RNA) where: Base-Base interactions energy: -569.680 where: short stacking energy: -246.828 Base-Backbone interact. energy: 1.905 local terms energy: -253.047467 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -773.161516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.161516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.161516 (E_RNA) where: Base-Base interactions energy: -542.962 where: short stacking energy: -223.419 Base-Backbone interact. energy: 0.192 local terms energy: -230.391419 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -691.293243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.293243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.293243 (E_RNA) where: Base-Base interactions energy: -466.087 where: short stacking energy: -202.460 Base-Backbone interact. energy: -1.673 local terms energy: -223.533159 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -47.657 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -641.712941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.712941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.712941 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -187.637 Base-Backbone interact. energy: -0.521 local terms energy: -207.372770 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -567.881608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.881608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881608 (E_RNA) where: Base-Base interactions energy: -372.738 where: short stacking energy: -173.926 Base-Backbone interact. energy: -1.096 local terms energy: -194.047464 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -495.660704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660704 (E_RNA) where: Base-Base interactions energy: -334.306 where: short stacking energy: -145.545 Base-Backbone interact. energy: -1.051 local terms energy: -160.303624 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -11.781 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -446.353206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.353206 (E_RNA) where: Base-Base interactions energy: -280.598 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.016 local terms energy: -165.771177 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -324.888934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.888934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.888934 (E_RNA) where: Base-Base interactions energy: -169.497 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.169 local terms energy: -155.222627 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -904.426289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.426289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.426289 (E_RNA) where: Base-Base interactions energy: -639.823 where: short stacking energy: -271.850 Base-Backbone interact. energy: -0.650 local terms energy: -263.952420 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -838.469453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.469453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.469453 (E_RNA) where: Base-Base interactions energy: -570.336 where: short stacking energy: -252.264 Base-Backbone interact. energy: -1.244 local terms energy: -266.889437 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -77.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -832.030081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.030081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.030081 (E_RNA) where: Base-Base interactions energy: -578.461 where: short stacking energy: -267.287 Base-Backbone interact. energy: -0.985 local terms energy: -252.584539 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -814.736701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.736701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.736701 (E_RNA) where: Base-Base interactions energy: -576.387 where: short stacking energy: -224.239 Base-Backbone interact. energy: -1.166 local terms energy: -237.183870 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -70.188 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -695.163145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.163145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.163145 (E_RNA) where: Base-Base interactions energy: -469.613 where: short stacking energy: -212.821 Base-Backbone interact. energy: -0.248 local terms energy: -225.302827 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -655.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.212394 (E_RNA) where: Base-Base interactions energy: -459.055 where: short stacking energy: -186.466 Base-Backbone interact. energy: -0.850 local terms energy: -195.307619 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -556.069345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069345 (E_RNA) where: Base-Base interactions energy: -352.814 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.462 local terms energy: -202.792719 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -558.258757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258757 (E_RNA) where: Base-Base interactions energy: -370.491 where: short stacking energy: -159.194 Base-Backbone interact. energy: 0.804 local terms energy: -188.571048 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -425.823191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.823191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.823191 (E_RNA) where: Base-Base interactions energy: -268.354 where: short stacking energy: -115.987 Base-Backbone interact. energy: -1.285 local terms energy: -156.184689 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -321.472780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.472780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.472780 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -90.347 Base-Backbone interact. energy: -0.063 local terms energy: -141.779921 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -891.630182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.630182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.630182 (E_RNA) where: Base-Base interactions energy: -624.861 where: short stacking energy: -263.574 Base-Backbone interact. energy: -1.806 local terms energy: -264.963014 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -832.790882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.790882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.790882 (E_RNA) where: Base-Base interactions energy: -590.409 where: short stacking energy: -260.796 Base-Backbone interact. energy: 0.113 local terms energy: -242.495008 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -67.216 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -821.646077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.646077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.646077 (E_RNA) where: Base-Base interactions energy: -571.108 where: short stacking energy: -236.787 Base-Backbone interact. energy: 0.504 local terms energy: -251.041858 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -756.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.709910 (E_RNA) where: Base-Base interactions energy: -554.395 where: short stacking energy: -227.789 Base-Backbone interact. energy: -1.241 local terms energy: -201.073931 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -700.400307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.400307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.400307 (E_RNA) where: Base-Base interactions energy: -480.079 where: short stacking energy: -214.316 Base-Backbone interact. energy: 0.028 local terms energy: -220.349298 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -52.502 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -581.821133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821133 (E_RNA) where: Base-Base interactions energy: -373.831 where: short stacking energy: -177.702 Base-Backbone interact. energy: -0.360 local terms energy: -207.630522 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -613.331961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.331961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.331961 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -181.749 Base-Backbone interact. energy: 0.517 local terms energy: -210.329972 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -512.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447226 (E_RNA) where: Base-Base interactions energy: -324.546 where: short stacking energy: -148.919 Base-Backbone interact. energy: 0.979 local terms energy: -188.879678 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -29.892 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -443.526446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.526446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.526446 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.347 local terms energy: -172.129409 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -14.750 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -370.070492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.070492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.070492 (E_RNA) where: Base-Base interactions energy: -207.140 where: short stacking energy: -104.735 Base-Backbone interact. energy: 0.033 local terms energy: -162.963447 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -15.544 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -901.673172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.673172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.673172 (E_RNA) where: Base-Base interactions energy: -624.773 where: short stacking energy: -269.006 Base-Backbone interact. energy: -0.961 local terms energy: -275.938819 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -77.599 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -832.916887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.916887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.916887 (E_RNA) where: Base-Base interactions energy: -579.788 where: short stacking energy: -260.591 Base-Backbone interact. energy: -1.251 local terms energy: -251.877363 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -840.808336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.808336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.808336 (E_RNA) where: Base-Base interactions energy: -577.714 where: short stacking energy: -239.825 Base-Backbone interact. energy: -1.608 local terms energy: -261.486418 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -79.016 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -753.596635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.596635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.596635 (E_RNA) where: Base-Base interactions energy: -523.332 where: short stacking energy: -220.469 Base-Backbone interact. energy: -0.920 local terms energy: -229.344507 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -698.114273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.114273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.114273 (E_RNA) where: Base-Base interactions energy: -476.471 where: short stacking energy: -198.451 Base-Backbone interact. energy: -1.277 local terms energy: -220.366708 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -586.700190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700190 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -180.217 Base-Backbone interact. energy: -0.634 local terms energy: -184.335113 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -42.962 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -618.904458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.904458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.904458 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -184.724 Base-Backbone interact. energy: -1.181 local terms energy: -211.325007 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -45.741 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -529.836854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836854 (E_RNA) where: Base-Base interactions energy: -340.012 where: short stacking energy: -158.728 Base-Backbone interact. energy: -2.850 local terms energy: -186.975290 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -36.015 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -426.574623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.574623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.574623 (E_RNA) where: Base-Base interactions energy: -261.812 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.715 local terms energy: -164.047550 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -20.127 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -330.148171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.148171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.148171 (E_RNA) where: Base-Base interactions energy: -182.799 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.476 local terms energy: -146.873168 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -15.873 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: 255 Temperature: 0.900000 Total energy: -887.029842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.029842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.029842 (E_RNA) where: Base-Base interactions energy: -622.213 where: short stacking energy: -266.832 Base-Backbone interact. energy: -0.837 local terms energy: -263.979662 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -856.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.711421 (E_RNA) where: Base-Base interactions energy: -598.824 where: short stacking energy: -258.910 Base-Backbone interact. energy: 0.541 local terms energy: -258.428834 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -832.341326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.341326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.341326 (E_RNA) where: Base-Base interactions energy: -590.262 where: short stacking energy: -252.020 Base-Backbone interact. energy: -1.435 local terms energy: -240.643749 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -778.362816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.362816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.362816 (E_RNA) where: Base-Base interactions energy: -559.367 where: short stacking energy: -214.581 Base-Backbone interact. energy: 0.539 local terms energy: -219.534637 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -706.405374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.405374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.405374 (E_RNA) where: Base-Base interactions energy: -479.052 where: short stacking energy: -202.440 Base-Backbone interact. energy: 0.745 local terms energy: -228.098041 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -59.201 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: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -612.390151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.390151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.390151 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -184.528 Base-Backbone interact. energy: -1.593 local terms energy: -211.897603 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -553.124308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.124308 (E_RNA) where: Base-Base interactions energy: -356.707 where: short stacking energy: -142.422 Base-Backbone interact. energy: -1.624 local terms energy: -194.793256 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -553.681293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.681293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.681293 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -163.840 Base-Backbone interact. energy: 2.745 local terms energy: -188.522215 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -415.015082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.015082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.015082 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -117.864 Base-Backbone interact. energy: 1.288 local terms energy: -158.924494 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -334.296355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.296355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.296355 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.500 local terms energy: -165.626973 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -881.560374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.560374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.560374 (E_RNA) where: Base-Base interactions energy: -608.145 where: short stacking energy: -269.030 Base-Backbone interact. energy: -1.960 local terms energy: -271.454995 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -859.831452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.831452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.831452 (E_RNA) where: Base-Base interactions energy: -594.477 where: short stacking energy: -241.274 Base-Backbone interact. energy: -0.426 local terms energy: -264.928759 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -74.271 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: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -845.607158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.607158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.607158 (E_RNA) where: Base-Base interactions energy: -586.809 where: short stacking energy: -248.788 Base-Backbone interact. energy: -0.641 local terms energy: -258.157232 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -74.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -786.063241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.063241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.063241 (E_RNA) where: Base-Base interactions energy: -554.994 where: short stacking energy: -215.550 Base-Backbone interact. energy: -3.808 local terms energy: -227.261435 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -57.036 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -705.490400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.490400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.490400 (E_RNA) where: Base-Base interactions energy: -496.387 where: short stacking energy: -203.979 Base-Backbone interact. energy: -0.908 local terms energy: -208.194765 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -51.794 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -611.808875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.808875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808875 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -177.447 Base-Backbone interact. energy: 2.437 local terms energy: -210.166248 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.487 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: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -541.623327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623327 (E_RNA) where: Base-Base interactions energy: -363.384 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.066 local terms energy: -178.173416 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -568.403821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403821 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -176.181 Base-Backbone interact. energy: 0.643 local terms energy: -195.257318 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -426.704278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.704278 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.993 local terms energy: -158.321926 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -14.828 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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -325.358324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.358324 (E_RNA) where: Base-Base interactions energy: -169.939 where: short stacking energy: -90.022 Base-Backbone interact. energy: -1.968 local terms energy: -153.452007 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -878.177187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.177187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.177187 (E_RNA) where: Base-Base interactions energy: -613.673 where: short stacking energy: -264.890 Base-Backbone interact. energy: 1.102 local terms energy: -265.605611 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -79.241 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -880.538914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.538914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.538914 (E_RNA) where: Base-Base interactions energy: -617.789 where: short stacking energy: -254.976 Base-Backbone interact. energy: -1.038 local terms energy: -261.712126 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -74.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -834.090853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.090853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.090853 (E_RNA) where: Base-Base interactions energy: -581.203 where: short stacking energy: -251.797 Base-Backbone interact. energy: 0.936 local terms energy: -253.824244 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -79.566 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -774.903225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.903225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.903225 (E_RNA) where: Base-Base interactions energy: -539.684 where: short stacking energy: -231.573 Base-Backbone interact. energy: 0.571 local terms energy: -235.790097 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -692.259206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.259206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.259206 (E_RNA) where: Base-Base interactions energy: -478.849 where: short stacking energy: -206.304 Base-Backbone interact. energy: -1.245 local terms energy: -212.165280 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -583.760456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760456 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -178.331 Base-Backbone interact. energy: -2.063 local terms energy: -185.521188 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -45.062 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -581.122387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122387 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.559 local terms energy: -180.100850 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.373 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -573.056032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056032 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -160.096 Base-Backbone interact. energy: -1.236 local terms energy: -165.044025 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -41.317 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -448.755392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.755392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.755392 (E_RNA) where: Base-Base interactions energy: -277.751 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.944 local terms energy: -170.060328 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -18.225 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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -312.592463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.592463 (E_RNA) where: Base-Base interactions energy: -174.335 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.723 local terms energy: -137.534993 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -866.627944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.627944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.627944 (E_RNA) where: Base-Base interactions energy: -597.922 where: short stacking energy: -258.850 Base-Backbone interact. energy: -0.503 local terms energy: -268.202220 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -882.861906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.861906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.861906 (E_RNA) where: Base-Base interactions energy: -610.432 where: short stacking energy: -261.631 Base-Backbone interact. energy: -1.049 local terms energy: -271.381287 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -76.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -827.544741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.544741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.544741 (E_RNA) where: Base-Base interactions energy: -578.853 where: short stacking energy: -249.845 Base-Backbone interact. energy: 0.222 local terms energy: -248.914180 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -769.196965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.196965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.196965 (E_RNA) where: Base-Base interactions energy: -525.242 where: short stacking energy: -216.789 Base-Backbone interact. energy: -0.727 local terms energy: -243.227480 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -66.179 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -617.630423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.630423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.630423 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.155 local terms energy: -219.738447 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -45.318 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -654.357408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.357408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.357408 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.922 local terms energy: -203.276907 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -626.135559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.135559 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -190.315 Base-Backbone interact. energy: 0.908 local terms energy: -212.448855 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -51.289 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -612.966448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.966448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966448 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -182.620 Base-Backbone interact. energy: -1.796 local terms energy: -187.242339 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -43.121 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -469.291245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.291245 (E_RNA) where: Base-Base interactions energy: -299.996 where: short stacking energy: -146.272 Base-Backbone interact. energy: 0.010 local terms energy: -169.304768 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -315.575924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.575924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.575924 (E_RNA) where: Base-Base interactions energy: -170.223 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.669 local terms energy: -144.684047 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -857.798320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.798320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.798320 (E_RNA) where: Base-Base interactions energy: -584.117 where: short stacking energy: -248.380 Base-Backbone interact. energy: -1.578 local terms energy: -272.104216 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -74.628 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: 259 Temperature: 0.950000 Total energy: -875.214818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.214818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.214818 (E_RNA) where: Base-Base interactions energy: -609.853 where: short stacking energy: -265.471 Base-Backbone interact. energy: -1.570 local terms energy: -263.792431 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -829.966018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.966018 (E_RNA) where: Base-Base interactions energy: -571.299 where: short stacking energy: -256.806 Base-Backbone interact. energy: -0.169 local terms energy: -258.498292 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -74.501 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -778.755119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.755119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.755119 (E_RNA) where: Base-Base interactions energy: -530.228 where: short stacking energy: -239.453 Base-Backbone interact. energy: -0.690 local terms energy: -247.837652 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -75.899 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -640.079714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.079714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.079714 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -188.177 Base-Backbone interact. energy: -0.408 local terms energy: -206.397729 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -46.335 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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -694.922778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.922778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.922778 (E_RNA) where: Base-Base interactions energy: -476.833 where: short stacking energy: -213.008 Base-Backbone interact. energy: 0.174 local terms energy: -218.263444 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -60.601 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: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -618.346018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.346018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.346018 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -176.443 Base-Backbone interact. energy: -0.638 local terms energy: -206.130035 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -583.592401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592401 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -178.488 Base-Backbone interact. energy: -0.271 local terms energy: -178.962961 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -36.646 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -442.435333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.435333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.435333 (E_RNA) where: Base-Base interactions energy: -282.570 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.069 local terms energy: -159.795649 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -18.638 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -329.859214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.859214 (E_RNA) where: Base-Base interactions energy: -193.145 where: short stacking energy: -94.463 Base-Backbone interact. energy: -4.026 local terms energy: -132.688200 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -8.237 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: 260 Temperature: 0.900000 Total energy: -879.117335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.117335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.117335 (E_RNA) where: Base-Base interactions energy: -612.217 where: short stacking energy: -262.197 Base-Backbone interact. energy: -0.263 local terms energy: -266.637210 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -73.235 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -874.434697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.434697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.434697 (E_RNA) where: Base-Base interactions energy: -604.641 where: short stacking energy: -263.250 Base-Backbone interact. energy: -3.459 local terms energy: -266.335265 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -77.078 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -833.081919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.081919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.081919 (E_RNA) where: Base-Base interactions energy: -589.260 where: short stacking energy: -250.831 Base-Backbone interact. energy: -1.207 local terms energy: -242.615102 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -796.602820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.602820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.602820 (E_RNA) where: Base-Base interactions energy: -546.338 where: short stacking energy: -242.453 Base-Backbone interact. energy: -1.071 local terms energy: -249.193683 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -70.291 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -711.566502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.566502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.566502 (E_RNA) where: Base-Base interactions energy: -487.929 where: short stacking energy: -212.359 Base-Backbone interact. energy: -1.145 local terms energy: -222.492567 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -621.301755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.301755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.301755 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.665 local terms energy: -217.455187 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -574.026856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026856 (E_RNA) where: Base-Base interactions energy: -371.016 where: short stacking energy: -180.411 Base-Backbone interact. energy: -0.409 local terms energy: -202.601403 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -683.238217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.238217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.238217 (E_RNA) where: Base-Base interactions energy: -475.899 where: short stacking energy: -205.263 Base-Backbone interact. energy: -0.831 local terms energy: -206.508025 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -334.219232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.219232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.219232 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -104.586 Base-Backbone interact. energy: 1.734 local terms energy: -145.429842 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -431.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.966233 (E_RNA) where: Base-Base interactions energy: -256.599 where: short stacking energy: -113.986 Base-Backbone interact. energy: 0.220 local terms energy: -175.587295 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -898.662976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.662976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.662976 (E_RNA) where: Base-Base interactions energy: -616.450 where: short stacking energy: -278.424 Base-Backbone interact. energy: -1.085 local terms energy: -281.128568 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -72.346 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -858.335385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.335385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.335385 (E_RNA) where: Base-Base interactions energy: -598.108 where: short stacking energy: -253.117 Base-Backbone interact. energy: -1.711 local terms energy: -258.516220 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -77.672 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -826.537221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.537221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.537221 (E_RNA) where: Base-Base interactions energy: -573.977 where: short stacking energy: -252.525 Base-Backbone interact. energy: 0.341 local terms energy: -252.901083 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -797.951187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.951187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.951187 (E_RNA) where: Base-Base interactions energy: -556.412 where: short stacking energy: -237.506 Base-Backbone interact. energy: 2.384 local terms energy: -243.922928 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -65.358 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -686.492430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.492430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.492430 (E_RNA) where: Base-Base interactions energy: -461.099 where: short stacking energy: -190.812 Base-Backbone interact. energy: -0.689 local terms energy: -224.704593 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -47.730 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: 261 Temperature: 1.150000 Total energy: -647.904548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.904548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.904548 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -197.262 Base-Backbone interact. energy: -0.797 local terms energy: -218.710068 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -592.176283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176283 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -183.855 Base-Backbone interact. energy: -0.396 local terms energy: -194.536109 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -658.192812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.192812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.192812 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -196.565 Base-Backbone interact. energy: 0.152 local terms energy: -213.525002 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -344.821983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.821983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.821983 (E_RNA) where: Base-Base interactions energy: -182.246 where: short stacking energy: -97.764 Base-Backbone interact. energy: 0.415 local terms energy: -162.991602 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -13.799 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -410.786544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.786544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.786544 (E_RNA) where: Base-Base interactions energy: -247.749 where: short stacking energy: -102.510 Base-Backbone interact. energy: 1.923 local terms energy: -164.961180 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -865.736608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.736608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.736608 (E_RNA) where: Base-Base interactions energy: -597.993 where: short stacking energy: -255.505 Base-Backbone interact. energy: -0.441 local terms energy: -267.302819 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -74.593 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -890.671054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.671054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.671054 (E_RNA) where: Base-Base interactions energy: -619.504 where: short stacking energy: -252.990 Base-Backbone interact. energy: -2.240 local terms energy: -268.927294 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -75.861 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -830.441070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.441070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.441070 (E_RNA) where: Base-Base interactions energy: -587.516 where: short stacking energy: -257.891 Base-Backbone interact. energy: 0.869 local terms energy: -243.794551 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -67.670 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -758.803046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.803046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.803046 (E_RNA) where: Base-Base interactions energy: -520.039 where: short stacking energy: -227.393 Base-Backbone interact. energy: -0.216 local terms energy: -238.548061 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -662.985326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.985326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985326 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.732 local terms energy: -223.409724 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -619.636741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.636741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.636741 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -187.255 Base-Backbone interact. energy: 2.600 local terms energy: -222.743971 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -621.047311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.047311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.047311 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -186.904 Base-Backbone interact. energy: 2.098 local terms energy: -212.243836 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -592.230617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230617 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.376 local terms energy: -195.123967 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -445.951600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.951600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.951600 (E_RNA) where: Base-Base interactions energy: -283.256 where: short stacking energy: -130.185 Base-Backbone interact. energy: -2.599 local terms energy: -160.096905 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -23.127 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: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -327.304606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.304606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.304606 (E_RNA) where: Base-Base interactions energy: -176.480 where: short stacking energy: -100.083 Base-Backbone interact. energy: -0.723 local terms energy: -150.101443 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -879.087181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.087181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.087181 (E_RNA) where: Base-Base interactions energy: -629.333 where: short stacking energy: -253.564 Base-Backbone interact. energy: 0.030 local terms energy: -249.784316 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -877.922870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.922870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.922870 (E_RNA) where: Base-Base interactions energy: -608.248 where: short stacking energy: -247.315 Base-Backbone interact. energy: -0.940 local terms energy: -268.734530 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -75.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -836.173036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.173036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.173036 (E_RNA) where: Base-Base interactions energy: -579.453 where: short stacking energy: -255.953 Base-Backbone interact. energy: -1.350 local terms energy: -255.369842 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -762.104092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.104092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.104092 (E_RNA) where: Base-Base interactions energy: -527.912 where: short stacking energy: -217.454 Base-Backbone interact. energy: -0.380 local terms energy: -233.812652 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -659.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.536858 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.691 local terms energy: -214.799146 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -50.973 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -633.629827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.629827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.629827 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -185.292 Base-Backbone interact. energy: -0.753 local terms energy: -223.092455 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -43.270 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -634.493200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.493200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.493200 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -182.924 Base-Backbone interact. energy: -2.343 local terms energy: -215.903249 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -627.368491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.368491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.368491 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.581 local terms energy: -218.860639 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -50.970 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -446.669853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.669853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.669853 (E_RNA) where: Base-Base interactions energy: -278.290 where: short stacking energy: -120.104 Base-Backbone interact. energy: 1.432 local terms energy: -169.812591 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -336.233925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.233925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.233925 (E_RNA) where: Base-Base interactions energy: -164.640 where: short stacking energy: -81.098 Base-Backbone interact. energy: -0.741 local terms energy: -170.853049 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -869.536222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.536222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.536222 (E_RNA) where: Base-Base interactions energy: -611.969 where: short stacking energy: -259.838 Base-Backbone interact. energy: -0.827 local terms energy: -256.740936 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -864.128231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.128231 (E_RNA) where: Base-Base interactions energy: -618.818 where: short stacking energy: -264.014 Base-Backbone interact. energy: -0.626 local terms energy: -244.684474 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -826.236042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.236042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.236042 (E_RNA) where: Base-Base interactions energy: -574.239 where: short stacking energy: -251.495 Base-Backbone interact. energy: 0.006 local terms energy: -252.002835 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -770.442008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.442008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.442008 (E_RNA) where: Base-Base interactions energy: -535.062 where: short stacking energy: -238.663 Base-Backbone interact. energy: -0.163 local terms energy: -235.217420 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -68.548 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -654.966832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.966832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.966832 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -183.097 Base-Backbone interact. energy: 1.860 local terms energy: -209.371604 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -607.701110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701110 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -177.993 Base-Backbone interact. energy: 1.675 local terms energy: -201.950889 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -49.999 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: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -639.941494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.941494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.941494 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -193.290 Base-Backbone interact. energy: 0.093 local terms energy: -203.856449 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -612.914178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.914178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.914178 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -184.071 Base-Backbone interact. energy: -0.720 local terms energy: -205.933098 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -373.706515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.706515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.706515 (E_RNA) where: Base-Base interactions energy: -229.142 where: short stacking energy: -106.228 Base-Backbone interact. energy: 1.896 local terms energy: -146.461252 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -414.567900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.567900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.567900 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -120.872 Base-Backbone interact. energy: 0.565 local terms energy: -174.003877 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -892.185620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.185620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.185620 (E_RNA) where: Base-Base interactions energy: -613.331 where: short stacking energy: -255.303 Base-Backbone interact. energy: -1.435 local terms energy: -277.419091 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -78.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -864.197925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.197925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.197925 (E_RNA) where: Base-Base interactions energy: -603.237 where: short stacking energy: -258.209 Base-Backbone interact. energy: 0.320 local terms energy: -261.280736 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -72.681 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -832.303049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.303049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.303049 (E_RNA) where: Base-Base interactions energy: -565.665 where: short stacking energy: -248.636 Base-Backbone interact. energy: -0.258 local terms energy: -266.379541 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -782.766721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.766721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.766721 (E_RNA) where: Base-Base interactions energy: -531.327 where: short stacking energy: -238.734 Base-Backbone interact. energy: -1.614 local terms energy: -249.826089 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -662.473475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.473475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.473475 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -197.312 Base-Backbone interact. energy: -0.587 local terms energy: -229.032691 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -716.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.850805 (E_RNA) where: Base-Base interactions energy: -489.469 where: short stacking energy: -209.796 Base-Backbone interact. energy: -1.338 local terms energy: -226.043016 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -593.456790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456790 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -167.746 Base-Backbone interact. energy: -1.239 local terms energy: -176.962820 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -30.940 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: 265 Temperature: 1.250000 Total energy: -604.315953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315953 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -179.258 Base-Backbone interact. energy: 1.880 local terms energy: -200.005319 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -329.763291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.763291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763291 (E_RNA) where: Base-Base interactions energy: -175.650 where: short stacking energy: -85.762 Base-Backbone interact. energy: 0.799 local terms energy: -154.912301 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -14.221 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -430.730953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.730953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.730953 (E_RNA) where: Base-Base interactions energy: -277.440 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.110 local terms energy: -153.181360 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -21.070 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -866.641715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.641715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.641715 (E_RNA) where: Base-Base interactions energy: -621.670 where: short stacking energy: -258.654 Base-Backbone interact. energy: -1.254 local terms energy: -243.717957 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -68.737 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -863.871288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.871288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.871288 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -254.286 Base-Backbone interact. energy: -1.433 local terms energy: -266.193597 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -78.029 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -859.874856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.874856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.874856 (E_RNA) where: Base-Base interactions energy: -593.558 where: short stacking energy: -263.438 Base-Backbone interact. energy: -0.175 local terms energy: -266.141778 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -771.919570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.919570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.919570 (E_RNA) where: Base-Base interactions energy: -539.409 where: short stacking energy: -251.745 Base-Backbone interact. energy: 0.836 local terms energy: -233.346811 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -728.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.199264 (E_RNA) where: Base-Base interactions energy: -497.619 where: short stacking energy: -221.192 Base-Backbone interact. energy: -0.621 local terms energy: -229.958712 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -633.989700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.989700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.989700 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -184.433 Base-Backbone interact. energy: 0.433 local terms energy: -202.361134 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -606.976339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976339 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.863 local terms energy: -206.522514 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -576.688828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.688828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688828 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -182.141 Base-Backbone interact. energy: -0.613 local terms energy: -191.120828 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -38.556 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -432.454875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.454875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.454875 (E_RNA) where: Base-Base interactions energy: -260.309 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.734 local terms energy: -171.412234 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -327.345243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.345243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.345243 (E_RNA) where: Base-Base interactions energy: -169.875 where: short stacking energy: -85.147 Base-Backbone interact. energy: 0.128 local terms energy: -157.599121 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -13.575 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: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -882.192365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.192365 (E_RNA) where: Base-Base interactions energy: -620.137 where: short stacking energy: -271.655 Base-Backbone interact. energy: -0.821 local terms energy: -261.234838 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -71.409 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -866.512283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.512283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.512283 (E_RNA) where: Base-Base interactions energy: -611.144 where: short stacking energy: -253.894 Base-Backbone interact. energy: -0.983 local terms energy: -254.385843 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -834.611488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.611488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.611488 (E_RNA) where: Base-Base interactions energy: -582.214 where: short stacking energy: -249.377 Base-Backbone interact. energy: -1.290 local terms energy: -251.107523 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -788.473918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.473918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.473918 (E_RNA) where: Base-Base interactions energy: -542.302 where: short stacking energy: -232.484 Base-Backbone interact. energy: -1.510 local terms energy: -244.661234 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -75.264 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: 267 Temperature: 1.100000 Total energy: -761.284309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.284309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.284309 (E_RNA) where: Base-Base interactions energy: -525.962 where: short stacking energy: -230.082 Base-Backbone interact. energy: -1.218 local terms energy: -234.104259 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -623.070920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.070920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.070920 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -186.291 Base-Backbone interact. energy: -0.846 local terms energy: -196.432298 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -618.852368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.852368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852368 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.264 local terms energy: -187.762586 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -533.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.294102 (E_RNA) where: Base-Base interactions energy: -362.406 where: short stacking energy: -145.651 Base-Backbone interact. energy: -1.501 local terms energy: -169.387272 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -46.729 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -421.875999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875999 (E_RNA) where: Base-Base interactions energy: -257.729 where: short stacking energy: -121.080 Base-Backbone interact. energy: -1.604 local terms energy: -162.542837 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -315.125447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.125447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.125447 (E_RNA) where: Base-Base interactions energy: -165.535 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.451 local terms energy: -149.139074 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -0.180 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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -874.676146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.676146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.676146 (E_RNA) where: Base-Base interactions energy: -603.830 where: short stacking energy: -251.751 Base-Backbone interact. energy: -2.421 local terms energy: -268.425136 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -72.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -869.865428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.865428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.865428 (E_RNA) where: Base-Base interactions energy: -618.742 where: short stacking energy: -266.059 Base-Backbone interact. energy: -1.195 local terms energy: -249.928021 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -76.192 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -844.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.864978 (E_RNA) where: Base-Base interactions energy: -590.768 where: short stacking energy: -272.034 Base-Backbone interact. energy: -0.018 local terms energy: -254.078866 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -763.358913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.358913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.358913 (E_RNA) where: Base-Base interactions energy: -512.749 where: short stacking energy: -237.439 Base-Backbone interact. energy: -0.991 local terms energy: -249.618696 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -736.591080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.591080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.591080 (E_RNA) where: Base-Base interactions energy: -504.634 where: short stacking energy: -229.738 Base-Backbone interact. energy: 0.187 local terms energy: -232.143925 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -648.578915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.578915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.578915 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -199.308 Base-Backbone interact. energy: -0.863 local terms energy: -226.377941 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -605.367172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367172 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.613 local terms energy: -175.863461 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -38.553 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.196173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.196173 (E_RNA) where: Base-Base interactions energy: -366.683 where: short stacking energy: -162.354 Base-Backbone interact. energy: -1.481 local terms energy: -188.031965 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -427.816643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.816643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.816643 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -139.650 Base-Backbone interact. energy: 2.579 local terms energy: -152.163504 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -329.437637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.437637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.437637 (E_RNA) where: Base-Base interactions energy: -178.070 where: short stacking energy: -94.183 Base-Backbone interact. energy: 1.403 local terms energy: -152.770662 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -870.226758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.226758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.226758 (E_RNA) where: Base-Base interactions energy: -609.429 where: short stacking energy: -255.788 Base-Backbone interact. energy: 0.640 local terms energy: -261.438388 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -73.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -855.595077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.595077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.595077 (E_RNA) where: Base-Base interactions energy: -590.840 where: short stacking energy: -249.250 Base-Backbone interact. energy: -0.445 local terms energy: -264.310742 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -836.608484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.608484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.608484 (E_RNA) where: Base-Base interactions energy: -575.673 where: short stacking energy: -265.334 Base-Backbone interact. energy: -0.099 local terms energy: -260.836495 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -81.083 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -765.386654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.386654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.386654 (E_RNA) where: Base-Base interactions energy: -524.135 where: short stacking energy: -235.417 Base-Backbone interact. energy: -0.811 local terms energy: -240.441004 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -720.902079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.902079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.902079 (E_RNA) where: Base-Base interactions energy: -485.605 where: short stacking energy: -197.366 Base-Backbone interact. energy: -0.283 local terms energy: -235.014390 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -625.720015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.720015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.720015 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -194.391 Base-Backbone interact. energy: 0.313 local terms energy: -189.087057 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -41.128 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -606.540100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540100 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -182.963 Base-Backbone interact. energy: -0.490 local terms energy: -190.807912 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -42.459 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: 269 Temperature: 1.250000 Total energy: -537.249380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.249380 (E_RNA) where: Base-Base interactions energy: -366.244 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.578 local terms energy: -170.427796 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -491.956734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.956734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.956734 (E_RNA) where: Base-Base interactions energy: -305.073 where: short stacking energy: -126.205 Base-Backbone interact. energy: -1.574 local terms energy: -185.310092 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -35.835 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -311.275517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.275517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.275517 (E_RNA) where: Base-Base interactions energy: -184.144 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.961 local terms energy: -126.170130 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -8.491 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -878.218913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.218913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.218913 (E_RNA) where: Base-Base interactions energy: -610.562 where: short stacking energy: -261.912 Base-Backbone interact. energy: -0.840 local terms energy: -266.816348 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -871.314621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.314621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.314621 (E_RNA) where: Base-Base interactions energy: -610.254 where: short stacking energy: -261.159 Base-Backbone interact. energy: -1.595 local terms energy: -259.466223 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -832.553157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.553157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.553157 (E_RNA) where: Base-Base interactions energy: -576.608 where: short stacking energy: -250.186 Base-Backbone interact. energy: 0.304 local terms energy: -256.249162 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -74.895 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -738.943299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.943299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943299 (E_RNA) where: Base-Base interactions energy: -497.024 where: short stacking energy: -222.565 Base-Backbone interact. energy: -0.753 local terms energy: -241.166791 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -755.068394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.068394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.068394 (E_RNA) where: Base-Base interactions energy: -518.927 where: short stacking energy: -222.521 Base-Backbone interact. energy: -1.716 local terms energy: -234.425862 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -602.635381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.635381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635381 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -177.627 Base-Backbone interact. energy: 0.284 local terms energy: -206.759982 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -609.003748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003748 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -193.211 Base-Backbone interact. energy: -0.285 local terms energy: -213.333768 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -38.538 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -596.751864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751864 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -180.893 Base-Backbone interact. energy: 0.005 local terms energy: -196.942120 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -40.331 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -498.198171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.198171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198171 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -148.287 Base-Backbone interact. energy: 1.128 local terms energy: -173.400526 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -323.649880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.649880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.649880 (E_RNA) where: Base-Base interactions energy: -178.219 where: short stacking energy: -107.080 Base-Backbone interact. energy: 0.036 local terms energy: -145.466812 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -882.629078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.629078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.629078 (E_RNA) where: Base-Base interactions energy: -617.396 where: short stacking energy: -263.467 Base-Backbone interact. energy: -1.335 local terms energy: -263.897899 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -77.966 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -871.526826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.526826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.526826 (E_RNA) where: Base-Base interactions energy: -604.503 where: short stacking energy: -254.500 Base-Backbone interact. energy: -1.299 local terms energy: -265.724577 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -834.222948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.222948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.222948 (E_RNA) where: Base-Base interactions energy: -574.656 where: short stacking energy: -245.119 Base-Backbone interact. energy: -1.514 local terms energy: -258.053083 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -781.686100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.686100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.686100 (E_RNA) where: Base-Base interactions energy: -538.355 where: short stacking energy: -236.870 Base-Backbone interact. energy: -0.643 local terms energy: -242.688954 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -726.939096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.939096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.939096 (E_RNA) where: Base-Base interactions energy: -489.991 where: short stacking energy: -207.670 Base-Backbone interact. energy: -0.530 local terms energy: -236.418807 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -632.540242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.540242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.540242 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -181.339 Base-Backbone interact. energy: -0.257 local terms energy: -197.543207 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -596.204259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204259 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -173.235 Base-Backbone interact. energy: 0.599 local terms energy: -208.926523 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -563.097155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097155 (E_RNA) where: Base-Base interactions energy: -385.670 where: short stacking energy: -177.739 Base-Backbone interact. energy: -1.369 local terms energy: -176.058352 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -416.400710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.400710 (E_RNA) where: Base-Base interactions energy: -247.883 where: short stacking energy: -109.415 Base-Backbone interact. energy: 0.516 local terms energy: -169.033002 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -19.144 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -332.379018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.379018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.379018 (E_RNA) where: Base-Base interactions energy: -176.019 where: short stacking energy: -93.640 Base-Backbone interact. energy: -1.314 local terms energy: -155.046065 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -880.011227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.011227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.011227 (E_RNA) where: Base-Base interactions energy: -608.306 where: short stacking energy: -256.344 Base-Backbone interact. energy: -2.332 local terms energy: -269.373000 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -871.516012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.516012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.516012 (E_RNA) where: Base-Base interactions energy: -620.379 where: short stacking energy: -255.552 Base-Backbone interact. energy: -1.247 local terms energy: -249.890393 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -75.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -848.809425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.809425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.809425 (E_RNA) where: Base-Base interactions energy: -594.063 where: short stacking energy: -243.778 Base-Backbone interact. energy: -1.038 local terms energy: -253.708873 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -752.672591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.672591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.672591 (E_RNA) where: Base-Base interactions energy: -513.121 where: short stacking energy: -238.808 Base-Backbone interact. energy: 0.841 local terms energy: -240.393214 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -72.768 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -759.480555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.480555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.480555 (E_RNA) where: Base-Base interactions energy: -546.259 where: short stacking energy: -215.334 Base-Backbone interact. energy: -0.034 local terms energy: -213.187083 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -59.044 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -633.823339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.823339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.823339 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -174.193 Base-Backbone interact. energy: -1.976 local terms energy: -213.631983 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -601.821147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.821147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821147 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -178.391 Base-Backbone interact. energy: -0.342 local terms energy: -210.636327 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -40.603 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -505.705971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.705971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.705971 (E_RNA) where: Base-Base interactions energy: -327.552 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.972 local terms energy: -177.181894 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -27.828 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -424.747685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.747685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.747685 (E_RNA) where: Base-Base interactions energy: -259.723 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.104 local terms energy: -164.920842 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -19.752 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -321.425219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.425219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.425219 (E_RNA) where: Base-Base interactions energy: -186.143 where: short stacking energy: -97.054 Base-Backbone interact. energy: 0.198 local terms energy: -135.479866 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -871.377504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.377504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.377504 (E_RNA) where: Base-Base interactions energy: -618.327 where: short stacking energy: -262.085 Base-Backbone interact. energy: -1.141 local terms energy: -251.908878 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -77.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -881.519854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.519854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.519854 (E_RNA) where: Base-Base interactions energy: -613.364 where: short stacking energy: -255.102 Base-Backbone interact. energy: -1.966 local terms energy: -266.189217 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -79.008 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -840.184582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.184582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.184582 (E_RNA) where: Base-Base interactions energy: -576.481 where: short stacking energy: -244.328 Base-Backbone interact. energy: -0.812 local terms energy: -262.891713 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -81.097 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -776.286568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.286568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.286568 (E_RNA) where: Base-Base interactions energy: -546.166 where: short stacking energy: -230.199 Base-Backbone interact. energy: -0.641 local terms energy: -229.478735 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -749.635551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.635551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.635551 (E_RNA) where: Base-Base interactions energy: -508.883 where: short stacking energy: -216.630 Base-Backbone interact. energy: -0.625 local terms energy: -240.127296 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -66.870 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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -618.084725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.084725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.084725 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -181.457 Base-Backbone interact. energy: 0.364 local terms energy: -214.662965 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -638.015974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.015974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.015974 (E_RNA) where: Base-Base interactions energy: -455.672 where: short stacking energy: -194.626 Base-Backbone interact. energy: 1.767 local terms energy: -184.110702 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -506.428194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.428194 (E_RNA) where: Base-Base interactions energy: -316.408 where: short stacking energy: -129.153 Base-Backbone interact. energy: 1.005 local terms energy: -191.025058 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -434.114798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.114798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.114798 (E_RNA) where: Base-Base interactions energy: -271.682 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.407 local terms energy: -162.025630 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -22.126 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -334.156886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.156886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.156886 (E_RNA) where: Base-Base interactions energy: -190.013 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.368 local terms energy: -143.776328 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -878.049878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.049878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.049878 (E_RNA) where: Base-Base interactions energy: -606.980 where: short stacking energy: -254.604 Base-Backbone interact. energy: -3.082 local terms energy: -267.987047 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -856.897407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.897407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.897407 (E_RNA) where: Base-Base interactions energy: -602.916 where: short stacking energy: -264.082 Base-Backbone interact. energy: -0.008 local terms energy: -253.972977 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -71.628 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -785.865782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.865782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.865782 (E_RNA) where: Base-Base interactions energy: -536.230 where: short stacking energy: -233.058 Base-Backbone interact. energy: -0.076 local terms energy: -249.559827 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -814.858635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.858635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.858635 (E_RNA) where: Base-Base interactions energy: -571.822 where: short stacking energy: -246.560 Base-Backbone interact. energy: -0.221 local terms energy: -242.815742 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -77.432 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -728.879350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.879350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.879350 (E_RNA) where: Base-Base interactions energy: -501.000 where: short stacking energy: -224.372 Base-Backbone interact. energy: -1.625 local terms energy: -226.254108 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -61.941 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -603.885435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.885435 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -179.073 Base-Backbone interact. energy: -1.167 local terms energy: -199.969418 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -686.067516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.067516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.067516 (E_RNA) where: Base-Base interactions energy: -473.757 where: short stacking energy: -211.554 Base-Backbone interact. energy: -1.623 local terms energy: -210.687051 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -518.555743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555743 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -147.638 Base-Backbone interact. energy: 1.112 local terms energy: -178.550856 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -24.078 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -427.106239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.106239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.106239 (E_RNA) where: Base-Base interactions energy: -263.571 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.971 local terms energy: -162.564388 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -14.160 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -342.681162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.681162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.681162 (E_RNA) where: Base-Base interactions energy: -195.739 where: short stacking energy: -104.468 Base-Backbone interact. energy: 2.966 local terms energy: -149.908713 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -879.420510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.420510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.420510 (E_RNA) where: Base-Base interactions energy: -627.497 where: short stacking energy: -252.023 Base-Backbone interact. energy: -0.614 local terms energy: -251.309366 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -76.355 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -853.592791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.592791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.592791 (E_RNA) where: Base-Base interactions energy: -592.968 where: short stacking energy: -243.601 Base-Backbone interact. energy: -1.006 local terms energy: -259.618842 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -69.786 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -797.761046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.761046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.761046 (E_RNA) where: Base-Base interactions energy: -551.283 where: short stacking energy: -235.178 Base-Backbone interact. energy: -2.470 local terms energy: -244.007970 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -786.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.422679 (E_RNA) where: Base-Base interactions energy: -541.634 where: short stacking energy: -238.944 Base-Backbone interact. energy: 2.771 local terms energy: -247.559517 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -72.605 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: 275 Temperature: 1.100000 Total energy: -720.535297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.535297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.535297 (E_RNA) where: Base-Base interactions energy: -494.924 where: short stacking energy: -217.456 Base-Backbone interact. energy: 0.967 local terms energy: -226.577811 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -673.174021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.174021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.174021 (E_RNA) where: Base-Base interactions energy: -470.219 where: short stacking energy: -192.773 Base-Backbone interact. energy: 1.357 local terms energy: -204.311393 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -56.709 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -597.634804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.634804 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.823 local terms energy: -191.633415 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -566.436813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436813 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -157.667 Base-Backbone interact. energy: 0.405 local terms energy: -189.218414 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -27.960 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -449.962594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.962594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.962594 (E_RNA) where: Base-Base interactions energy: -274.469 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.477 local terms energy: -175.017015 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -19.627 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -338.722928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.722928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.722928 (E_RNA) where: Base-Base interactions energy: -193.196 where: short stacking energy: -118.066 Base-Backbone interact. energy: 6.774 local terms energy: -152.300493 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -17.181 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -878.974808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.974808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.974808 (E_RNA) where: Base-Base interactions energy: -614.272 where: short stacking energy: -264.235 Base-Backbone interact. energy: -1.194 local terms energy: -263.508680 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -75.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -855.199326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.199326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.199326 (E_RNA) where: Base-Base interactions energy: -601.568 where: short stacking energy: -253.445 Base-Backbone interact. energy: -4.494 local terms energy: -249.136661 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -792.434935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.434935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.434935 (E_RNA) where: Base-Base interactions energy: -538.647 where: short stacking energy: -234.241 Base-Backbone interact. energy: -1.442 local terms energy: -252.346421 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -820.279350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.279350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.279350 (E_RNA) where: Base-Base interactions energy: -568.911 where: short stacking energy: -236.093 Base-Backbone interact. energy: 0.090 local terms energy: -251.457910 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -720.719138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.719138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.719138 (E_RNA) where: Base-Base interactions energy: -499.999 where: short stacking energy: -221.138 Base-Backbone interact. energy: 1.039 local terms energy: -221.759693 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -627.976296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.976296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.976296 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -191.408 Base-Backbone interact. energy: 4.059 local terms energy: -209.014719 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -609.422541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422541 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -179.808 Base-Backbone interact. energy: 0.776 local terms energy: -192.520492 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -518.470316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.470316 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -154.019 Base-Backbone interact. energy: 0.042 local terms energy: -176.049159 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -463.454149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.454149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.454149 (E_RNA) where: Base-Base interactions energy: -294.583 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.136 local terms energy: -168.734423 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -361.987786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.987786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.987786 (E_RNA) where: Base-Base interactions energy: -194.799 where: short stacking energy: -116.752 Base-Backbone interact. energy: -1.035 local terms energy: -166.154236 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -16.575 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -881.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.645424 (E_RNA) where: Base-Base interactions energy: -604.994 where: short stacking energy: -258.229 Base-Backbone interact. energy: -0.505 local terms energy: -276.145855 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -875.091463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.091463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.091463 (E_RNA) where: Base-Base interactions energy: -625.734 where: short stacking energy: -266.990 Base-Backbone interact. energy: -2.466 local terms energy: -246.891441 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -800.312220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.312220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.312220 (E_RNA) where: Base-Base interactions energy: -557.847 where: short stacking energy: -250.015 Base-Backbone interact. energy: -1.651 local terms energy: -240.814990 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -66.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -787.634226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.634226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.634226 (E_RNA) where: Base-Base interactions energy: -554.603 where: short stacking energy: -226.121 Base-Backbone interact. energy: -0.297 local terms energy: -232.733637 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -724.269802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.269802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.269802 (E_RNA) where: Base-Base interactions energy: -506.177 where: short stacking energy: -232.491 Base-Backbone interact. energy: 0.990 local terms energy: -219.083159 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -58.138 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -608.523667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.523667 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -178.844 Base-Backbone interact. energy: 1.294 local terms energy: -206.565376 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -39.101 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -608.949145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.949145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.949145 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -196.234 Base-Backbone interact. energy: -0.798 local terms energy: -209.973706 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -46.030 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -590.449838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449838 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -171.795 Base-Backbone interact. energy: -1.697 local terms energy: -180.641216 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -434.019204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.019204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.019204 (E_RNA) where: Base-Base interactions energy: -266.700 where: short stacking energy: -125.979 Base-Backbone interact. energy: 1.109 local terms energy: -168.428544 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.520 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -323.419410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.419410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.419410 (E_RNA) where: Base-Base interactions energy: -177.042 where: short stacking energy: -101.932 Base-Backbone interact. energy: 1.523 local terms energy: -147.900834 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -861.671296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.671296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.671296 (E_RNA) where: Base-Base interactions energy: -594.058 where: short stacking energy: -251.437 Base-Backbone interact. energy: 0.974 local terms energy: -268.587446 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -74.567 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -856.881383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.881383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.881383 (E_RNA) where: Base-Base interactions energy: -606.975 where: short stacking energy: -260.123 Base-Backbone interact. energy: -1.087 local terms energy: -248.818836 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -74.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -812.647864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.647864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.647864 (E_RNA) where: Base-Base interactions energy: -561.861 where: short stacking energy: -253.682 Base-Backbone interact. energy: -0.321 local terms energy: -250.466013 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -791.418097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.418097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.418097 (E_RNA) where: Base-Base interactions energy: -546.031 where: short stacking energy: -248.826 Base-Backbone interact. energy: -0.803 local terms energy: -244.584127 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -70.338 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -727.619056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.619056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.619056 (E_RNA) where: Base-Base interactions energy: -500.714 where: short stacking energy: -211.059 Base-Backbone interact. energy: -0.478 local terms energy: -226.426213 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -577.462946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462946 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -175.215 Base-Backbone interact. energy: 0.299 local terms energy: -187.723401 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -625.020856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.020856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.020856 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -168.272 Base-Backbone interact. energy: -1.013 local terms energy: -213.431985 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -582.052516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052516 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -174.285 Base-Backbone interact. energy: -1.738 local terms energy: -189.405456 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -34.143 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -440.571974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.571974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.571974 (E_RNA) where: Base-Base interactions energy: -262.230 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.717 local terms energy: -177.625023 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -337.233785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.233785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.233785 (E_RNA) where: Base-Base interactions energy: -189.791 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.383 local terms energy: -147.059843 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -872.225729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.225729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.225729 (E_RNA) where: Base-Base interactions energy: -616.971 where: short stacking energy: -250.437 Base-Backbone interact. energy: -1.889 local terms energy: -253.365719 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -844.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.428420 (E_RNA) where: Base-Base interactions energy: -575.261 where: short stacking energy: -248.495 Base-Backbone interact. energy: -1.292 local terms energy: -267.875256 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -76.504 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -853.983053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.983053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.983053 (E_RNA) where: Base-Base interactions energy: -591.973 where: short stacking energy: -247.762 Base-Backbone interact. energy: -1.237 local terms energy: -260.772727 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -804.262832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.262832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.262832 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -249.768 Base-Backbone interact. energy: -1.305 local terms energy: -264.281161 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -74.984 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: 279 Temperature: 1.100000 Total energy: -736.033511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.033511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.033511 (E_RNA) where: Base-Base interactions energy: -491.278 where: short stacking energy: -218.957 Base-Backbone interact. energy: -0.275 local terms energy: -244.479970 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -661.712357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.712357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.712357 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -189.757 Base-Backbone interact. energy: -2.730 local terms energy: -225.423284 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -46.363 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -588.674977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674977 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -178.508 Base-Backbone interact. energy: -2.749 local terms energy: -199.885230 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -43.962 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -592.042389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042389 (E_RNA) where: Base-Base interactions energy: -385.824 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.820 local terms energy: -205.398092 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -455.324027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.324027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.324027 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -135.092 Base-Backbone interact. energy: 0.631 local terms energy: -193.660842 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -31.195 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -347.594613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.594613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.594613 (E_RNA) where: Base-Base interactions energy: -202.129 where: short stacking energy: -113.658 Base-Backbone interact. energy: -1.327 local terms energy: -144.138770 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -853.796770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.796770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.796770 (E_RNA) where: Base-Base interactions energy: -584.231 where: short stacking energy: -250.810 Base-Backbone interact. energy: 0.590 local terms energy: -270.155943 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -847.780740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.780740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.780740 (E_RNA) where: Base-Base interactions energy: -590.093 where: short stacking energy: -242.738 Base-Backbone interact. energy: -0.656 local terms energy: -257.031813 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -69.792 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -863.181852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.181852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.181852 (E_RNA) where: Base-Base interactions energy: -607.854 where: short stacking energy: -253.611 Base-Backbone interact. energy: -1.439 local terms energy: -253.888970 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -774.856593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.856593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.856593 (E_RNA) where: Base-Base interactions energy: -543.014 where: short stacking energy: -241.149 Base-Backbone interact. energy: -0.062 local terms energy: -231.780800 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -755.272592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.272592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.272592 (E_RNA) where: Base-Base interactions energy: -509.455 where: short stacking energy: -229.374 Base-Backbone interact. energy: -1.148 local terms energy: -244.669764 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -641.058954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.058954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.058954 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -180.203 Base-Backbone interact. energy: -1.266 local terms energy: -212.705161 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -44.794 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -627.577073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.577073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.577073 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.640 local terms energy: -211.237302 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -551.560100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.560100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.560100 (E_RNA) where: Base-Base interactions energy: -372.689 where: short stacking energy: -150.113 Base-Backbone interact. energy: -1.770 local terms energy: -177.101448 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -453.484107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.484107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.484107 (E_RNA) where: Base-Base interactions energy: -278.684 where: short stacking energy: -118.806 Base-Backbone interact. energy: -0.086 local terms energy: -174.714918 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -25.792 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -339.261786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.261786 (E_RNA) where: Base-Base interactions energy: -186.561 where: short stacking energy: -104.281 Base-Backbone interact. energy: -1.475 local terms energy: -151.225474 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -856.237983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.237983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.237983 (E_RNA) where: Base-Base interactions energy: -605.111 where: short stacking energy: -263.498 Base-Backbone interact. energy: -1.341 local terms energy: -249.785656 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -876.526437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.526437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.526437 (E_RNA) where: Base-Base interactions energy: -614.504 where: short stacking energy: -267.748 Base-Backbone interact. energy: -0.827 local terms energy: -261.195801 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -80.319 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -841.108178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.108178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.108178 (E_RNA) where: Base-Base interactions energy: -584.980 where: short stacking energy: -244.307 Base-Backbone interact. energy: -0.585 local terms energy: -255.543676 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -74.501 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -764.078201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.078201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.078201 (E_RNA) where: Base-Base interactions energy: -529.635 where: short stacking energy: -233.048 Base-Backbone interact. energy: -1.349 local terms energy: -233.094325 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -66.400 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -778.764290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.764290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.764290 (E_RNA) where: Base-Base interactions energy: -538.279 where: short stacking energy: -224.180 Base-Backbone interact. energy: -1.921 local terms energy: -238.563833 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -604.547313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547313 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -181.531 Base-Backbone interact. energy: -0.721 local terms energy: -190.982903 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -610.293755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.293755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.293755 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -180.662 Base-Backbone interact. energy: -0.971 local terms energy: -213.227660 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -557.640061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.640061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640061 (E_RNA) where: Base-Base interactions energy: -352.552 where: short stacking energy: -146.788 Base-Backbone interact. energy: 3.614 local terms energy: -208.702084 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -461.901526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.901526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.901526 (E_RNA) where: Base-Base interactions energy: -280.919 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.903 local terms energy: -180.079817 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -328.933894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.933894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.933894 (E_RNA) where: Base-Base interactions energy: -194.034 where: short stacking energy: -106.587 Base-Backbone interact. energy: 1.979 local terms energy: -136.879102 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -10.342 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -879.095752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.095752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.095752 (E_RNA) where: Base-Base interactions energy: -608.506 where: short stacking energy: -259.393 Base-Backbone interact. energy: -1.965 local terms energy: -268.624772 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -845.399885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.399885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.399885 (E_RNA) where: Base-Base interactions energy: -587.280 where: short stacking energy: -258.606 Base-Backbone interact. energy: -1.143 local terms energy: -256.976524 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -72.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -818.670228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.670228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.670228 (E_RNA) where: Base-Base interactions energy: -577.389 where: short stacking energy: -246.926 Base-Backbone interact. energy: -2.424 local terms energy: -238.856810 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -762.719025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.719025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.719025 (E_RNA) where: Base-Base interactions energy: -526.721 where: short stacking energy: -225.979 Base-Backbone interact. energy: -0.690 local terms energy: -235.308229 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -756.067921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.067921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.067921 (E_RNA) where: Base-Base interactions energy: -530.418 where: short stacking energy: -205.716 Base-Backbone interact. energy: -0.215 local terms energy: -225.435042 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -645.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.866630 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -187.458 Base-Backbone interact. energy: -1.945 local terms energy: -203.352848 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -596.281332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281332 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -169.411 Base-Backbone interact. energy: 0.449 local terms energy: -191.862954 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -544.844046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844046 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -144.585 Base-Backbone interact. energy: 0.369 local terms energy: -180.945987 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -470.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498687 (E_RNA) where: Base-Base interactions energy: -306.461 where: short stacking energy: -144.243 Base-Backbone interact. energy: 0.101 local terms energy: -164.137985 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -340.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.973438 (E_RNA) where: Base-Base interactions energy: -184.565 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.054 local terms energy: -156.353764 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -29.589 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: 283 Temperature: 0.900000 Total energy: -871.602989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.602989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.602989 (E_RNA) where: Base-Base interactions energy: -605.737 where: short stacking energy: -264.548 Base-Backbone interact. energy: -1.227 local terms energy: -264.639505 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -831.028057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.028057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.028057 (E_RNA) where: Base-Base interactions energy: -567.783 where: short stacking energy: -248.843 Base-Backbone interact. energy: -0.256 local terms energy: -262.989027 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -818.653982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.653982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.653982 (E_RNA) where: Base-Base interactions energy: -569.555 where: short stacking energy: -245.895 Base-Backbone interact. energy: -0.486 local terms energy: -248.612370 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -783.796830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.796830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.796830 (E_RNA) where: Base-Base interactions energy: -551.472 where: short stacking energy: -238.184 Base-Backbone interact. energy: -0.345 local terms energy: -231.979527 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -726.361797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.361797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.361797 (E_RNA) where: Base-Base interactions energy: -493.001 where: short stacking energy: -217.033 Base-Backbone interact. energy: -2.033 local terms energy: -231.327541 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -654.109566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.109566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.109566 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -194.178 Base-Backbone interact. energy: -0.214 local terms energy: -212.493950 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -539.440881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.440881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440881 (E_RNA) where: Base-Base interactions energy: -344.356 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.426 local terms energy: -194.658900 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -32.676 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -524.736565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.736565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736565 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.742 local terms energy: -183.550015 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -30.477 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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -467.642199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642199 (E_RNA) where: Base-Base interactions energy: -296.831 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.918 local terms energy: -169.893210 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -30.088 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -345.775940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.775940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.775940 (E_RNA) where: Base-Base interactions energy: -214.694 where: short stacking energy: -102.180 Base-Backbone interact. energy: -1.388 local terms energy: -129.694495 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -22.810 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -874.653158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.653158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.653158 (E_RNA) where: Base-Base interactions energy: -612.274 where: short stacking energy: -266.709 Base-Backbone interact. energy: -0.485 local terms energy: -261.893942 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -81.812 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -846.105670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.105670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.105670 (E_RNA) where: Base-Base interactions energy: -589.238 where: short stacking energy: -258.884 Base-Backbone interact. energy: -1.331 local terms energy: -255.536355 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -68.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -835.254753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.254753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.254753 (E_RNA) where: Base-Base interactions energy: -583.015 where: short stacking energy: -248.573 Base-Backbone interact. energy: -0.493 local terms energy: -251.746382 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -75.071 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -792.351436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.351436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.351436 (E_RNA) where: Base-Base interactions energy: -542.045 where: short stacking energy: -233.046 Base-Backbone interact. energy: -0.955 local terms energy: -249.350822 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -748.218562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.218562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.218562 (E_RNA) where: Base-Base interactions energy: -507.977 where: short stacking energy: -229.873 Base-Backbone interact. energy: -0.751 local terms energy: -239.491072 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -653.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.748835 (E_RNA) where: Base-Base interactions energy: -439.990 where: short stacking energy: -208.590 Base-Backbone interact. energy: -0.262 local terms energy: -213.495985 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -595.532258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532258 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.118 local terms energy: -199.162592 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -507.101959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.101959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101959 (E_RNA) where: Base-Base interactions energy: -326.408 where: short stacking energy: -144.236 Base-Backbone interact. energy: 5.000 local terms energy: -185.694045 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -429.213480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.213480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.213480 (E_RNA) where: Base-Base interactions energy: -262.473 where: short stacking energy: -124.214 Base-Backbone interact. energy: 0.136 local terms energy: -166.876959 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -23.043 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -332.543563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.543563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.543563 (E_RNA) where: Base-Base interactions energy: -174.687 where: short stacking energy: -89.586 Base-Backbone interact. energy: 1.015 local terms energy: -158.871863 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -881.239732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.239732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.239732 (E_RNA) where: Base-Base interactions energy: -620.358 where: short stacking energy: -266.650 Base-Backbone interact. energy: 0.428 local terms energy: -261.309626 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -78.149 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -854.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.225509 (E_RNA) where: Base-Base interactions energy: -592.127 where: short stacking energy: -258.470 Base-Backbone interact. energy: -2.083 local terms energy: -260.014961 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -75.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -826.695428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.695428 (E_RNA) where: Base-Base interactions energy: -562.741 where: short stacking energy: -243.649 Base-Backbone interact. energy: -0.046 local terms energy: -263.908551 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -790.361339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.361339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.361339 (E_RNA) where: Base-Base interactions energy: -548.826 where: short stacking energy: -235.843 Base-Backbone interact. energy: -0.269 local terms energy: -241.266734 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -74.731 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -735.045039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.045039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.045039 (E_RNA) where: Base-Base interactions energy: -515.183 where: short stacking energy: -233.655 Base-Backbone interact. energy: -1.760 local terms energy: -218.102002 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -642.696412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.696412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.696412 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -191.888 Base-Backbone interact. energy: -1.009 local terms energy: -215.202547 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -57.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -558.136013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136013 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.454 local terms energy: -202.731972 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -552.454772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.454772 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.095 local terms energy: -175.686007 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -31.017 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -480.502240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.502240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.502240 (E_RNA) where: Base-Base interactions energy: -297.182 where: short stacking energy: -133.526 Base-Backbone interact. energy: 2.255 local terms energy: -185.574511 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -28.408 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -329.657126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.657126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.657126 (E_RNA) where: Base-Base interactions energy: -195.081 where: short stacking energy: -95.117 Base-Backbone interact. energy: -1.376 local terms energy: -133.200341 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -7.736 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -865.583476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.583476 (E_RNA) where: Base-Base interactions energy: -602.365 where: short stacking energy: -270.130 Base-Backbone interact. energy: -0.846 local terms energy: -262.372536 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -849.864202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.864202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.864202 (E_RNA) where: Base-Base interactions energy: -606.314 where: short stacking energy: -259.663 Base-Backbone interact. energy: -0.526 local terms energy: -243.024715 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -824.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.723793 (E_RNA) where: Base-Base interactions energy: -581.591 where: short stacking energy: -266.302 Base-Backbone interact. energy: -0.253 local terms energy: -242.878946 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -777.038107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.038107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.038107 (E_RNA) where: Base-Base interactions energy: -530.510 where: short stacking energy: -235.644 Base-Backbone interact. energy: -0.874 local terms energy: -245.654154 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -727.386664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.386664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.386664 (E_RNA) where: Base-Base interactions energy: -493.511 where: short stacking energy: -208.152 Base-Backbone interact. energy: -0.500 local terms energy: -233.375656 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -61.282 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -598.511163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511163 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.758 local terms energy: -198.583055 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -579.698497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698497 (E_RNA) where: Base-Base interactions energy: -377.324 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.901 local terms energy: -201.473389 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -36.952 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -516.716384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716384 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.228 local terms energy: -169.513674 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -29.018 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -474.883948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.883948 (E_RNA) where: Base-Base interactions energy: -299.952 where: short stacking energy: -134.961 Base-Backbone interact. energy: -1.287 local terms energy: -173.645223 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -24.166 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -341.098319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.098319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.098319 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -107.171 Base-Backbone interact. energy: -0.420 local terms energy: -149.872281 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -875.545658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.545658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.545658 (E_RNA) where: Base-Base interactions energy: -603.130 where: short stacking energy: -264.364 Base-Backbone interact. energy: -1.820 local terms energy: -270.595692 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -77.435 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: 287 Temperature: 0.950000 Total energy: -823.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.326797 (E_RNA) where: Base-Base interactions energy: -561.823 where: short stacking energy: -242.708 Base-Backbone interact. energy: -1.263 local terms energy: -260.240978 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -852.420763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.420763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.420763 (E_RNA) where: Base-Base interactions energy: -599.547 where: short stacking energy: -244.901 Base-Backbone interact. energy: -1.726 local terms energy: -251.147812 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -782.139404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.139404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.139404 (E_RNA) where: Base-Base interactions energy: -549.241 where: short stacking energy: -232.719 Base-Backbone interact. energy: 0.138 local terms energy: -233.036154 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -708.021072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.021072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.021072 (E_RNA) where: Base-Base interactions energy: -488.594 where: short stacking energy: -215.394 Base-Backbone interact. energy: -0.752 local terms energy: -218.675195 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -59.444 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -593.538711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538711 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -189.923 Base-Backbone interact. energy: -0.666 local terms energy: -183.994781 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -566.711653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711653 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -172.699 Base-Backbone interact. energy: -3.282 local terms energy: -183.719879 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -514.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.393861 (E_RNA) where: Base-Base interactions energy: -312.228 where: short stacking energy: -153.508 Base-Backbone interact. energy: 0.008 local terms energy: -202.173820 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -530.762900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762900 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -149.974 Base-Backbone interact. energy: -1.836 local terms energy: -182.028217 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -32.164 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -343.022916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.022916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.022916 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -104.078 Base-Backbone interact. energy: 1.199 local terms energy: -148.648134 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -12.876 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -876.536376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.536376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.536376 (E_RNA) where: Base-Base interactions energy: -610.271 where: short stacking energy: -270.266 Base-Backbone interact. energy: -1.400 local terms energy: -264.865463 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -849.617992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.617992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.617992 (E_RNA) where: Base-Base interactions energy: -599.850 where: short stacking energy: -242.131 Base-Backbone interact. energy: -0.785 local terms energy: -248.983787 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -68.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -835.892076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.892076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.892076 (E_RNA) where: Base-Base interactions energy: -567.346 where: short stacking energy: -224.836 Base-Backbone interact. energy: -1.755 local terms energy: -266.790392 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -766.038856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.038856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.038856 (E_RNA) where: Base-Base interactions energy: -539.824 where: short stacking energy: -231.005 Base-Backbone interact. energy: 0.279 local terms energy: -226.493076 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -732.737215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.737215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.737215 (E_RNA) where: Base-Base interactions energy: -496.914 where: short stacking energy: -209.748 Base-Backbone interact. energy: -1.081 local terms energy: -234.742648 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -591.230013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230013 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -176.995 Base-Backbone interact. energy: -1.374 local terms energy: -210.148809 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -560.979088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.979088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979088 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -160.994 Base-Backbone interact. energy: 1.252 local terms energy: -186.843930 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -33.061 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -476.183202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.183202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.183202 (E_RNA) where: Base-Base interactions energy: -298.971 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.442 local terms energy: -176.770521 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -478.278419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.278419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.278419 (E_RNA) where: Base-Base interactions energy: -313.521 where: short stacking energy: -138.292 Base-Backbone interact. energy: 0.872 local terms energy: -165.629530 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -295.433001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.433001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.433001 (E_RNA) where: Base-Base interactions energy: -149.767 where: short stacking energy: -76.975 Base-Backbone interact. energy: -2.130 local terms energy: -143.535784 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: 5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -844.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.873945 (E_RNA) where: Base-Base interactions energy: -578.882 where: short stacking energy: -256.223 Base-Backbone interact. energy: -0.832 local terms energy: -265.160510 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -75.782 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -866.739540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.739540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.739540 (E_RNA) where: Base-Base interactions energy: -609.866 where: short stacking energy: -262.353 Base-Backbone interact. energy: -1.600 local terms energy: -255.272922 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -71.893 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: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -827.023051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.023051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.023051 (E_RNA) where: Base-Base interactions energy: -560.970 where: short stacking energy: -239.838 Base-Backbone interact. energy: -1.205 local terms energy: -264.848341 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -72.315 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -775.125895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.125895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.125895 (E_RNA) where: Base-Base interactions energy: -515.054 where: short stacking energy: -220.803 Base-Backbone interact. energy: -0.053 local terms energy: -260.019392 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -768.470395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.470395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.470395 (E_RNA) where: Base-Base interactions energy: -532.315 where: short stacking energy: -236.872 Base-Backbone interact. energy: -0.896 local terms energy: -235.259895 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -73.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -596.920268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920268 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.525 local terms energy: -208.268289 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -563.791057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791057 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.079 local terms energy: -197.478112 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -504.405385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405385 (E_RNA) where: Base-Base interactions energy: -336.455 where: short stacking energy: -150.710 Base-Backbone interact. energy: -1.125 local terms energy: -166.825769 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -431.736013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.736013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.736013 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -126.673 Base-Backbone interact. energy: 1.049 local terms energy: -176.196764 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -342.545188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.545188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.545188 (E_RNA) where: Base-Base interactions energy: -180.687 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.234 local terms energy: -161.624388 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -19.902 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -885.928178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.928178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.928178 (E_RNA) where: Base-Base interactions energy: -617.877 where: short stacking energy: -262.602 Base-Backbone interact. energy: -1.343 local terms energy: -266.707807 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -855.374183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.374183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.374183 (E_RNA) where: Base-Base interactions energy: -596.220 where: short stacking energy: -252.578 Base-Backbone interact. energy: -0.583 local terms energy: -258.571819 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -76.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -834.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.616433 (E_RNA) where: Base-Base interactions energy: -582.048 where: short stacking energy: -250.121 Base-Backbone interact. energy: -0.897 local terms energy: -251.670456 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -733.302380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.302380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.302380 (E_RNA) where: Base-Base interactions energy: -494.343 where: short stacking energy: -219.719 Base-Backbone interact. energy: -0.141 local terms energy: -238.818198 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -56.450 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -759.559457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.559457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.559457 (E_RNA) where: Base-Base interactions energy: -524.004 where: short stacking energy: -241.432 Base-Backbone interact. energy: -0.598 local terms energy: -234.956958 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -586.041579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041579 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -167.242 Base-Backbone interact. energy: -2.461 local terms energy: -188.599179 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -552.453646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.453646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.453646 (E_RNA) where: Base-Base interactions energy: -374.254 where: short stacking energy: -154.774 Base-Backbone interact. energy: 0.659 local terms energy: -178.857953 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -29.963 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: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -493.509417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.509417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509417 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -151.827 Base-Backbone interact. energy: -2.403 local terms energy: -167.242115 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -30.502 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -448.562382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.562382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.562382 (E_RNA) where: Base-Base interactions energy: -274.486 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.319 local terms energy: -173.757646 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -28.007 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -338.619844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.619844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.619844 (E_RNA) where: Base-Base interactions energy: -168.835 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.502 local terms energy: -169.282691 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -882.211807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.211807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.211807 (E_RNA) where: Base-Base interactions energy: -623.387 where: short stacking energy: -264.145 Base-Backbone interact. energy: -0.499 local terms energy: -258.325334 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -857.244007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.244007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.244007 (E_RNA) where: Base-Base interactions energy: -599.151 where: short stacking energy: -257.371 Base-Backbone interact. energy: -2.044 local terms energy: -256.048911 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -830.496226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.496226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.496226 (E_RNA) where: Base-Base interactions energy: -579.172 where: short stacking energy: -254.739 Base-Backbone interact. energy: 0.281 local terms energy: -251.606041 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -69.461 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: 291 Temperature: 1.050000 Total energy: -753.749967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.749967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.749967 (E_RNA) where: Base-Base interactions energy: -536.896 where: short stacking energy: -218.536 Base-Backbone interact. energy: -0.521 local terms energy: -216.332963 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -54.752 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -726.311032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.311032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.311032 (E_RNA) where: Base-Base interactions energy: -504.492 where: short stacking energy: -222.721 Base-Backbone interact. energy: 0.202 local terms energy: -222.021082 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -58.137 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -599.461894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461894 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -162.079 Base-Backbone interact. energy: 0.985 local terms energy: -189.774060 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -571.185047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185047 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.608 local terms energy: -181.114276 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -442.265242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.265242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.265242 (E_RNA) where: Base-Base interactions energy: -268.860 where: short stacking energy: -111.114 Base-Backbone interact. energy: -0.928 local terms energy: -172.476703 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -390.690184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.690184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.690184 (E_RNA) where: Base-Base interactions energy: -218.314 where: short stacking energy: -101.736 Base-Backbone interact. energy: 2.989 local terms energy: -175.365215 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -323.841656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.841656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.841656 (E_RNA) where: Base-Base interactions energy: -183.337 where: short stacking energy: -85.958 Base-Backbone interact. energy: 2.083 local terms energy: -142.587730 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -884.444629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.444629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.444629 (E_RNA) where: Base-Base interactions energy: -612.593 where: short stacking energy: -265.290 Base-Backbone interact. energy: -0.726 local terms energy: -271.125358 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -76.560 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -853.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.723178 (E_RNA) where: Base-Base interactions energy: -589.081 where: short stacking energy: -258.551 Base-Backbone interact. energy: -1.382 local terms energy: -263.260448 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -78.792 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -829.803814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.803814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.803814 (E_RNA) where: Base-Base interactions energy: -563.849 where: short stacking energy: -250.433 Base-Backbone interact. energy: -1.470 local terms energy: -264.485019 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -81.452 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -765.290291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.290291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.290291 (E_RNA) where: Base-Base interactions energy: -516.335 where: short stacking energy: -247.953 Base-Backbone interact. energy: -0.585 local terms energy: -248.370179 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -708.145669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.145669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.145669 (E_RNA) where: Base-Base interactions energy: -482.170 where: short stacking energy: -211.370 Base-Backbone interact. energy: 0.549 local terms energy: -226.525050 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -577.453435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.453435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.453435 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -178.994 Base-Backbone interact. energy: -1.064 local terms energy: -194.519554 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -42.066 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -491.424896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.424896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424896 (E_RNA) where: Base-Base interactions energy: -301.695 where: short stacking energy: -174.772 Base-Backbone interact. energy: 1.976 local terms energy: -191.706454 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -35.960 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -525.287332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287332 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -145.619 Base-Backbone interact. energy: 0.481 local terms energy: -182.026509 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -338.526567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.526567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.526567 (E_RNA) where: Base-Base interactions energy: -175.500 where: short stacking energy: -105.077 Base-Backbone interact. energy: -0.457 local terms energy: -162.569710 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -405.177588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.177588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.177588 (E_RNA) where: Base-Base interactions energy: -246.804 where: short stacking energy: -111.112 Base-Backbone interact. energy: 8.460 local terms energy: -166.833493 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -19.749 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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -876.742412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.742412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.742412 (E_RNA) where: Base-Base interactions energy: -606.856 where: short stacking energy: -256.131 Base-Backbone interact. energy: 0.293 local terms energy: -270.179942 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -81.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -849.380643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.380643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.380643 (E_RNA) where: Base-Base interactions energy: -594.745 where: short stacking energy: -260.421 Base-Backbone interact. energy: -1.660 local terms energy: -252.975325 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -72.866 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -815.624856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.624856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.624856 (E_RNA) where: Base-Base interactions energy: -565.282 where: short stacking energy: -253.279 Base-Backbone interact. energy: 0.638 local terms energy: -250.981327 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -752.427628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.427628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.427628 (E_RNA) where: Base-Base interactions energy: -516.746 where: short stacking energy: -227.162 Base-Backbone interact. energy: -0.169 local terms energy: -235.512097 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -728.833444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.833444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.833444 (E_RNA) where: Base-Base interactions energy: -505.966 where: short stacking energy: -235.726 Base-Backbone interact. energy: -1.420 local terms energy: -221.446592 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -605.072639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.072639 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -194.339 Base-Backbone interact. energy: -0.773 local terms energy: -184.197013 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -528.326840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326840 (E_RNA) where: Base-Base interactions energy: -341.703 where: short stacking energy: -167.597 Base-Backbone interact. energy: 1.037 local terms energy: -187.660720 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -543.378301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378301 (E_RNA) where: Base-Base interactions energy: -331.519 where: short stacking energy: -156.003 Base-Backbone interact. energy: -1.677 local terms energy: -210.181959 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -334.283424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.283424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.283424 (E_RNA) where: Base-Base interactions energy: -180.322 where: short stacking energy: -97.239 Base-Backbone interact. energy: 1.831 local terms energy: -155.792008 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -367.485009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.485009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.485009 (E_RNA) where: Base-Base interactions energy: -210.028 where: short stacking energy: -94.153 Base-Backbone interact. energy: 1.236 local terms energy: -158.693023 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -4.947 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -888.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.147203 (E_RNA) where: Base-Base interactions energy: -625.375 where: short stacking energy: -266.338 Base-Backbone interact. energy: -2.263 local terms energy: -260.509300 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -75.993 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -844.554508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.554508 (E_RNA) where: Base-Base interactions energy: -591.482 where: short stacking energy: -262.217 Base-Backbone interact. energy: 0.291 local terms energy: -253.363383 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -808.367496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.367496 (E_RNA) where: Base-Base interactions energy: -566.480 where: short stacking energy: -231.209 Base-Backbone interact. energy: -0.203 local terms energy: -241.684435 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -743.942953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.942953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.942953 (E_RNA) where: Base-Base interactions energy: -500.581 where: short stacking energy: -217.596 Base-Backbone interact. energy: -0.274 local terms energy: -243.088212 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -55.564 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -719.676499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.676499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.676499 (E_RNA) where: Base-Base interactions energy: -479.879 where: short stacking energy: -208.049 Base-Backbone interact. energy: -1.867 local terms energy: -237.930086 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -622.788345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.788345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.788345 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -187.422 Base-Backbone interact. energy: -0.138 local terms energy: -208.821503 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -561.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.245804 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.170 local terms energy: -191.207185 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -33.797 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: 294 Temperature: 1.250000 Total energy: -490.311975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.311975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.311975 (E_RNA) where: Base-Base interactions energy: -311.014 where: short stacking energy: -153.816 Base-Backbone interact. energy: 1.548 local terms energy: -180.845121 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -318.390322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.390322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.390322 (E_RNA) where: Base-Base interactions energy: -169.105 where: short stacking energy: -98.205 Base-Backbone interact. energy: 0.114 local terms energy: -149.399842 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -12.123 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -323.297910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.297910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.297910 (E_RNA) where: Base-Base interactions energy: -171.300 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.421 local terms energy: -151.577627 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -885.299421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.299421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.299421 (E_RNA) where: Base-Base interactions energy: -614.480 where: short stacking energy: -250.602 Base-Backbone interact. energy: -1.450 local terms energy: -269.368880 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -79.407 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -859.330666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.330666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.330666 (E_RNA) where: Base-Base interactions energy: -589.553 where: short stacking energy: -258.485 Base-Backbone interact. energy: -2.403 local terms energy: -267.373918 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -806.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.322667 (E_RNA) where: Base-Base interactions energy: -564.126 where: short stacking energy: -231.167 Base-Backbone interact. energy: 1.872 local terms energy: -244.069474 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -794.204636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.204636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.204636 (E_RNA) where: Base-Base interactions energy: -545.673 where: short stacking energy: -246.083 Base-Backbone interact. energy: -1.062 local terms energy: -247.469985 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -747.330322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.330322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.330322 (E_RNA) where: Base-Base interactions energy: -502.148 where: short stacking energy: -213.417 Base-Backbone interact. energy: -1.253 local terms energy: -243.929794 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -62.877 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -608.045890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.045890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045890 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -181.394 Base-Backbone interact. energy: -0.560 local terms energy: -195.365032 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -564.956649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956649 (E_RNA) where: Base-Base interactions energy: -370.339 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.677 local terms energy: -193.941117 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -461.959401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.959401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.959401 (E_RNA) where: Base-Base interactions energy: -303.520 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.509 local terms energy: -157.930351 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -334.951924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.951924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951924 (E_RNA) where: Base-Base interactions energy: -182.283 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.234 local terms energy: -152.434855 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -14.646 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -346.155640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.155640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.155640 (E_RNA) where: Base-Base interactions energy: -190.902 where: short stacking energy: -105.099 Base-Backbone interact. energy: -1.185 local terms energy: -154.068483 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -867.035106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.035106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.035106 (E_RNA) where: Base-Base interactions energy: -600.522 where: short stacking energy: -257.760 Base-Backbone interact. energy: -1.726 local terms energy: -264.787044 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -877.948047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.948047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.948047 (E_RNA) where: Base-Base interactions energy: -618.773 where: short stacking energy: -248.154 Base-Backbone interact. energy: 1.968 local terms energy: -261.143100 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -796.214795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.214795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.214795 (E_RNA) where: Base-Base interactions energy: -550.012 where: short stacking energy: -219.796 Base-Backbone interact. energy: -0.781 local terms energy: -245.422334 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -65.911 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -806.490603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.490603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.490603 (E_RNA) where: Base-Base interactions energy: -555.408 where: short stacking energy: -212.776 Base-Backbone interact. energy: -1.496 local terms energy: -249.586714 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -69.115 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -748.047788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.047788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.047788 (E_RNA) where: Base-Base interactions energy: -494.690 where: short stacking energy: -228.309 Base-Backbone interact. energy: -0.760 local terms energy: -252.598346 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -73.712 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -633.898171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.898171 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -191.961 Base-Backbone interact. energy: -0.068 local terms energy: -210.088923 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -46.185 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -561.786250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786250 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.403 local terms energy: -195.893739 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -37.519 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -450.872505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.872505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.872505 (E_RNA) where: Base-Base interactions energy: -275.611 where: short stacking energy: -131.285 Base-Backbone interact. energy: 1.134 local terms energy: -176.395447 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -33.672 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -351.372554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.372554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.372554 (E_RNA) where: Base-Base interactions energy: -174.987 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.226 local terms energy: -176.159343 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -333.992228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.992228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.992228 (E_RNA) where: Base-Base interactions energy: -180.287 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.655 local terms energy: -153.050938 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -10.245 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: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -861.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.243039 (E_RNA) where: Base-Base interactions energy: -601.005 where: short stacking energy: -251.652 Base-Backbone interact. energy: -2.037 local terms energy: -258.201828 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -866.811351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.811351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.811351 (E_RNA) where: Base-Base interactions energy: -597.539 where: short stacking energy: -256.072 Base-Backbone interact. energy: -1.226 local terms energy: -268.046399 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -73.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -801.813368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.813368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.813368 (E_RNA) where: Base-Base interactions energy: -550.708 where: short stacking energy: -238.483 Base-Backbone interact. energy: -1.681 local terms energy: -249.424495 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -818.133266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.133266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.133266 (E_RNA) where: Base-Base interactions energy: -576.488 where: short stacking energy: -221.959 Base-Backbone interact. energy: -1.478 local terms energy: -240.166814 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -733.193996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.193996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.193996 (E_RNA) where: Base-Base interactions energy: -524.674 where: short stacking energy: -231.094 Base-Backbone interact. energy: -0.151 local terms energy: -208.368209 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -65.528 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -619.321883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.321883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.321883 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -180.215 Base-Backbone interact. energy: 6.398 local terms energy: -211.267794 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -534.616931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616931 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -162.813 Base-Backbone interact. energy: -1.331 local terms energy: -195.138570 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -501.577022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.577022 (E_RNA) where: Base-Base interactions energy: -322.030 where: short stacking energy: -143.840 Base-Backbone interact. energy: 0.549 local terms energy: -180.095945 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -25.336 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -364.637458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.637458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.637458 (E_RNA) where: Base-Base interactions energy: -215.545 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.423 local terms energy: -148.668649 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -345.778945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.778945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.778945 (E_RNA) where: Base-Base interactions energy: -198.390 where: short stacking energy: -106.572 Base-Backbone interact. energy: -0.845 local terms energy: -146.544155 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -875.610000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.610000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.610000 (E_RNA) where: Base-Base interactions energy: -611.569 where: short stacking energy: -261.213 Base-Backbone interact. energy: -1.796 local terms energy: -262.245170 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -830.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.900391 (E_RNA) where: Base-Base interactions energy: -568.560 where: short stacking energy: -246.801 Base-Backbone interact. energy: 0.660 local terms energy: -263.000160 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -815.267627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.267627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.267627 (E_RNA) where: Base-Base interactions energy: -564.469 where: short stacking energy: -247.954 Base-Backbone interact. energy: -1.449 local terms energy: -249.348881 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -71.845 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -769.314817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.314817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.314817 (E_RNA) where: Base-Base interactions energy: -530.547 where: short stacking energy: -228.398 Base-Backbone interact. energy: -0.461 local terms energy: -238.306786 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -737.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.286297 (E_RNA) where: Base-Base interactions energy: -480.457 where: short stacking energy: -223.452 Base-Backbone interact. energy: -0.132 local terms energy: -256.697877 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -639.130556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.130556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.130556 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -199.535 Base-Backbone interact. energy: 0.881 local terms energy: -214.276264 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -526.042556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042556 (E_RNA) where: Base-Base interactions energy: -335.751 where: short stacking energy: -142.546 Base-Backbone interact. energy: -1.414 local terms energy: -188.877863 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -460.219129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.219129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.219129 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.687 local terms energy: -159.526765 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -17.769 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -358.066979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.066979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.066979 (E_RNA) where: Base-Base interactions energy: -200.228 where: short stacking energy: -122.245 Base-Backbone interact. energy: -2.446 local terms energy: -155.393426 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -14.558 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -368.094605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.094605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.094605 (E_RNA) where: Base-Base interactions energy: -207.185 where: short stacking energy: -121.220 Base-Backbone interact. energy: 0.506 local terms energy: -161.416093 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -878.684750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.684750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.684750 (E_RNA) where: Base-Base interactions energy: -608.915 where: short stacking energy: -250.468 Base-Backbone interact. energy: -0.834 local terms energy: -268.934968 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -75.221 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -851.148209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.148209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.148209 (E_RNA) where: Base-Base interactions energy: -589.273 where: short stacking energy: -243.972 Base-Backbone interact. energy: -0.531 local terms energy: -261.343934 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -821.676615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.676615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.676615 (E_RNA) where: Base-Base interactions energy: -574.921 where: short stacking energy: -241.192 Base-Backbone interact. energy: -1.784 local terms energy: -244.972114 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -766.237170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.237170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.237170 (E_RNA) where: Base-Base interactions energy: -537.207 where: short stacking energy: -224.579 Base-Backbone interact. energy: -1.416 local terms energy: -227.613733 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -731.402936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.402936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.402936 (E_RNA) where: Base-Base interactions energy: -499.072 where: short stacking energy: -223.696 Base-Backbone interact. energy: -0.783 local terms energy: -231.548142 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -604.567174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.567174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567174 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -176.653 Base-Backbone interact. energy: 0.229 local terms energy: -206.529175 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -42.715 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -551.688959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.688959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688959 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.815 local terms energy: -195.180090 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -449.647385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.647385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.647385 (E_RNA) where: Base-Base interactions energy: -288.985 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.609 local terms energy: -160.052909 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -362.533771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.533771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.533771 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -96.340 Base-Backbone interact. energy: 2.102 local terms energy: -156.892062 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -327.943074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.943074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.943074 (E_RNA) where: Base-Base interactions energy: -200.606 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.484 local terms energy: -126.852954 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -14.418 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -881.723954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.723954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.723954 (E_RNA) where: Base-Base interactions energy: -615.748 where: short stacking energy: -262.384 Base-Backbone interact. energy: -1.641 local terms energy: -264.335537 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -847.104653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.104653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.104653 (E_RNA) where: Base-Base interactions energy: -601.308 where: short stacking energy: -253.298 Base-Backbone interact. energy: -0.633 local terms energy: -245.164410 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -69.310 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -827.395848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.395848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.395848 (E_RNA) where: Base-Base interactions energy: -571.095 where: short stacking energy: -232.828 Base-Backbone interact. energy: -2.012 local terms energy: -254.288140 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -757.642405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.642405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.642405 (E_RNA) where: Base-Base interactions energy: -517.640 where: short stacking energy: -216.829 Base-Backbone interact. energy: -0.509 local terms energy: -239.493664 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -739.960221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.960221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.960221 (E_RNA) where: Base-Base interactions energy: -515.474 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.701 local terms energy: -223.785741 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -614.003690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.003690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003690 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -171.683 Base-Backbone interact. energy: -1.225 local terms energy: -208.730414 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -38.832 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -470.340271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.340271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.340271 (E_RNA) where: Base-Base interactions energy: -293.893 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.540 local terms energy: -175.907009 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -36.596 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -473.926186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.926186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926186 (E_RNA) where: Base-Base interactions energy: -283.869 where: short stacking energy: -128.480 Base-Backbone interact. energy: -0.030 local terms energy: -190.027231 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -367.016502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.016502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.016502 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -108.085 Base-Backbone interact. energy: -0.099 local terms energy: -171.809935 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -370.452186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.452186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.452186 (E_RNA) where: Base-Base interactions energy: -218.709 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.020 local terms energy: -151.723495 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -12.625 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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -884.733709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.733709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.733709 (E_RNA) where: Base-Base interactions energy: -615.052 where: short stacking energy: -263.550 Base-Backbone interact. energy: -2.384 local terms energy: -267.297561 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -78.324 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: 301 Temperature: 0.950000 Total energy: -853.177107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.177107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.177107 (E_RNA) where: Base-Base interactions energy: -606.848 where: short stacking energy: -255.553 Base-Backbone interact. energy: -0.861 local terms energy: -245.467283 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -828.294771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.294771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.294771 (E_RNA) where: Base-Base interactions energy: -568.632 where: short stacking energy: -235.322 Base-Backbone interact. energy: -0.892 local terms energy: -258.770820 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -75.938 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -776.548480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.548480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.548480 (E_RNA) where: Base-Base interactions energy: -527.872 where: short stacking energy: -231.998 Base-Backbone interact. energy: 1.538 local terms energy: -250.213665 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -705.553302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.553302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.553302 (E_RNA) where: Base-Base interactions energy: -497.991 where: short stacking energy: -213.465 Base-Backbone interact. energy: -0.607 local terms energy: -206.955516 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -601.899833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899833 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -182.529 Base-Backbone interact. energy: -1.298 local terms energy: -192.500911 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -37.252 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -505.083856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.083856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083856 (E_RNA) where: Base-Base interactions energy: -328.745 where: short stacking energy: -160.843 Base-Backbone interact. energy: 0.274 local terms energy: -176.613431 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -438.609939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.609939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.609939 (E_RNA) where: Base-Base interactions energy: -276.352 where: short stacking energy: -129.467 Base-Backbone interact. energy: -1.229 local terms energy: -161.028507 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -359.159285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.159285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.159285 (E_RNA) where: Base-Base interactions energy: -206.658 where: short stacking energy: -108.162 Base-Backbone interact. energy: 0.700 local terms energy: -153.201162 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -339.182683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.182683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.182683 (E_RNA) where: Base-Base interactions energy: -181.195 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.458 local terms energy: -157.530101 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -882.008968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.008968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.008968 (E_RNA) where: Base-Base interactions energy: -617.793 where: short stacking energy: -253.040 Base-Backbone interact. energy: -1.577 local terms energy: -262.639473 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -77.326 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: 302 Temperature: 0.950000 Total energy: -848.782347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.782347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.782347 (E_RNA) where: Base-Base interactions energy: -583.836 where: short stacking energy: -249.419 Base-Backbone interact. energy: -1.727 local terms energy: -263.219088 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -72.949 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -797.205974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.205974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.205974 (E_RNA) where: Base-Base interactions energy: -539.187 where: short stacking energy: -242.044 Base-Backbone interact. energy: -0.830 local terms energy: -257.189073 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -68.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -826.404853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.404853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.404853 (E_RNA) where: Base-Base interactions energy: -578.714 where: short stacking energy: -251.767 Base-Backbone interact. energy: -0.952 local terms energy: -246.739187 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -715.417899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.417899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.417899 (E_RNA) where: Base-Base interactions energy: -482.083 where: short stacking energy: -209.667 Base-Backbone interact. energy: -0.065 local terms energy: -233.270067 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -616.568656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.568656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.568656 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -197.109 Base-Backbone interact. energy: -1.526 local terms energy: -205.650256 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -494.051207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.051207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.051207 (E_RNA) where: Base-Base interactions energy: -305.100 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.837 local terms energy: -188.114107 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -26.823 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -481.444127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.444127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.444127 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.196 local terms energy: -172.010627 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -338.040492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.040492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.040492 (E_RNA) where: Base-Base interactions energy: -180.308 where: short stacking energy: -105.886 Base-Backbone interact. energy: 1.439 local terms energy: -159.171396 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -15.984 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -331.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.079520 (E_RNA) where: Base-Base interactions energy: -182.321 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.162 local terms energy: -148.597086 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -894.980945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.980945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.980945 (E_RNA) where: Base-Base interactions energy: -633.470 where: short stacking energy: -277.368 Base-Backbone interact. energy: -1.022 local terms energy: -260.488428 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -79.050 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -845.696273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.696273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.696273 (E_RNA) where: Base-Base interactions energy: -580.050 where: short stacking energy: -247.005 Base-Backbone interact. energy: -0.724 local terms energy: -264.921949 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -73.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -784.537812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.537812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.537812 (E_RNA) where: Base-Base interactions energy: -537.105 where: short stacking energy: -237.596 Base-Backbone interact. energy: -0.906 local terms energy: -246.526715 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -62.927 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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -805.366582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.366582 (E_RNA) where: Base-Base interactions energy: -551.394 where: short stacking energy: -217.980 Base-Backbone interact. energy: -2.478 local terms energy: -251.494170 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -734.871801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.871801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.871801 (E_RNA) where: Base-Base interactions energy: -508.471 where: short stacking energy: -232.397 Base-Backbone interact. energy: -1.849 local terms energy: -224.552056 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -61.483 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -626.617961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.617961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.617961 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -188.192 Base-Backbone interact. energy: -0.731 local terms energy: -207.198944 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -496.275797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.275797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.275797 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -162.103 Base-Backbone interact. energy: 4.520 local terms energy: -182.049340 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -506.707625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.707625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.707625 (E_RNA) where: Base-Base interactions energy: -325.459 where: short stacking energy: -160.531 Base-Backbone interact. energy: -1.980 local terms energy: -179.268658 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -35.822 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -376.616647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.616647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.616647 (E_RNA) where: Base-Base interactions energy: -204.325 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.381 local terms energy: -171.910622 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -326.439691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.439691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.439691 (E_RNA) where: Base-Base interactions energy: -189.442 where: short stacking energy: -94.520 Base-Backbone interact. energy: 0.221 local terms energy: -137.218120 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -892.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.325006 (E_RNA) where: Base-Base interactions energy: -630.583 where: short stacking energy: -267.495 Base-Backbone interact. energy: -0.613 local terms energy: -261.129548 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -77.183 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -853.823178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.823178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.823178 (E_RNA) where: Base-Base interactions energy: -596.890 where: short stacking energy: -249.793 Base-Backbone interact. energy: -0.615 local terms energy: -256.317688 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -71.258 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -804.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.062249 (E_RNA) where: Base-Base interactions energy: -557.089 where: short stacking energy: -221.168 Base-Backbone interact. energy: -1.779 local terms energy: -245.194957 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -765.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.246744 (E_RNA) where: Base-Base interactions energy: -517.751 where: short stacking energy: -243.801 Base-Backbone interact. energy: -0.504 local terms energy: -246.991724 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -67.573 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -734.305250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.305250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.305250 (E_RNA) where: Base-Base interactions energy: -512.240 where: short stacking energy: -217.166 Base-Backbone interact. energy: -0.310 local terms energy: -221.754848 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -65.719 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -609.522429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.522429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522429 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -185.774 Base-Backbone interact. energy: -0.203 local terms energy: -207.104468 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.697284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.697284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.697284 (E_RNA) where: Base-Base interactions energy: -330.213 where: short stacking energy: -157.528 Base-Backbone interact. energy: -1.444 local terms energy: -195.040268 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -513.819676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819676 (E_RNA) where: Base-Base interactions energy: -330.962 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.518 local terms energy: -182.339419 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -387.817744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817744 (E_RNA) where: Base-Base interactions energy: -220.826 where: short stacking energy: -124.418 Base-Backbone interact. energy: 1.494 local terms energy: -168.485654 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -22.435 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -274.422586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.422586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.422586 (E_RNA) where: Base-Base interactions energy: -134.216 where: short stacking energy: -81.888 Base-Backbone interact. energy: 0.033 local terms energy: -140.239223 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: 2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -885.910108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.910108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.910108 (E_RNA) where: Base-Base interactions energy: -617.918 where: short stacking energy: -262.800 Base-Backbone interact. energy: -0.787 local terms energy: -267.204211 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -857.786091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.786091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.786091 (E_RNA) where: Base-Base interactions energy: -600.947 where: short stacking energy: -250.397 Base-Backbone interact. energy: -2.109 local terms energy: -254.729422 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -72.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -805.722776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.722776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.722776 (E_RNA) where: Base-Base interactions energy: -557.187 where: short stacking energy: -243.137 Base-Backbone interact. energy: 0.067 local terms energy: -248.602091 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -761.344288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.344288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.344288 (E_RNA) where: Base-Base interactions energy: -523.105 where: short stacking energy: -236.879 Base-Backbone interact. energy: -0.902 local terms energy: -237.337475 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -744.887314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.887314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.887314 (E_RNA) where: Base-Base interactions energy: -502.424 where: short stacking energy: -234.444 Base-Backbone interact. energy: -0.868 local terms energy: -241.595255 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -619.832554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.832554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.832554 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -188.306 Base-Backbone interact. energy: 1.624 local terms energy: -201.917315 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -45.379 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: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -507.296152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.296152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.296152 (E_RNA) where: Base-Base interactions energy: -314.923 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.502 local terms energy: -191.871180 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -401.340429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.340429 (E_RNA) where: Base-Base interactions energy: -215.935 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.501 local terms energy: -184.903848 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -450.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.866403 (E_RNA) where: Base-Base interactions energy: -286.791 where: short stacking energy: -140.043 Base-Backbone interact. energy: 5.228 local terms energy: -169.303458 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -26.427 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -281.114838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.114838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.114838 (E_RNA) where: Base-Base interactions energy: -142.642 where: short stacking energy: -86.650 Base-Backbone interact. energy: -2.120 local terms energy: -136.352074 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -891.719904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.719904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.719904 (E_RNA) where: Base-Base interactions energy: -619.547 where: short stacking energy: -252.746 Base-Backbone interact. energy: -1.318 local terms energy: -270.854388 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -850.701089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.701089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.701089 (E_RNA) where: Base-Base interactions energy: -593.088 where: short stacking energy: -243.096 Base-Backbone interact. energy: -1.383 local terms energy: -256.230046 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -807.388888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.388888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.388888 (E_RNA) where: Base-Base interactions energy: -552.272 where: short stacking energy: -238.041 Base-Backbone interact. energy: -1.552 local terms energy: -253.564842 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -763.395571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.395571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.395571 (E_RNA) where: Base-Base interactions energy: -514.904 where: short stacking energy: -231.030 Base-Backbone interact. energy: 0.512 local terms energy: -249.003566 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -725.837963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.837963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.837963 (E_RNA) where: Base-Base interactions energy: -487.917 where: short stacking energy: -221.531 Base-Backbone interact. energy: -0.615 local terms energy: -237.305691 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -592.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616617 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -184.727 Base-Backbone interact. energy: -0.788 local terms energy: -199.888915 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -492.151011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.151011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.151011 (E_RNA) where: Base-Base interactions energy: -301.780 where: short stacking energy: -159.868 Base-Backbone interact. energy: 1.383 local terms energy: -191.753996 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -356.860814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.860814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860814 (E_RNA) where: Base-Base interactions energy: -196.972 where: short stacking energy: -120.383 Base-Backbone interact. energy: 0.754 local terms energy: -160.642783 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -17.711 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -449.993781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.993781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.993781 (E_RNA) where: Base-Base interactions energy: -284.320 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.888 local terms energy: -164.784970 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -295.157528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.157528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157528 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -85.595 Base-Backbone interact. energy: 5.948 local terms energy: -147.743364 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -887.278484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.278484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.278484 (E_RNA) where: Base-Base interactions energy: -630.791 where: short stacking energy: -268.216 Base-Backbone interact. energy: -0.734 local terms energy: -255.753897 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -846.281863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.281863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.281863 (E_RNA) where: Base-Base interactions energy: -600.678 where: short stacking energy: -243.597 Base-Backbone interact. energy: -2.398 local terms energy: -243.205296 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -67.067 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -811.367099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.367099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.367099 (E_RNA) where: Base-Base interactions energy: -566.421 where: short stacking energy: -226.209 Base-Backbone interact. energy: 2.602 local terms energy: -247.548645 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -777.429501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.429501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.429501 (E_RNA) where: Base-Base interactions energy: -535.898 where: short stacking energy: -243.094 Base-Backbone interact. energy: -0.255 local terms energy: -241.276062 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -74.805 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -692.236917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.236917 (E_RNA) where: Base-Base interactions energy: -473.909 where: short stacking energy: -221.526 Base-Backbone interact. energy: -0.157 local terms energy: -218.171160 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -566.925052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925052 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -181.006 Base-Backbone interact. energy: 0.444 local terms energy: -191.370652 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -519.389319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.389319 (E_RNA) where: Base-Base interactions energy: -330.414 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.904 local terms energy: -188.071043 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.400 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -472.304514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.304514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.304514 (E_RNA) where: Base-Base interactions energy: -300.722 where: short stacking energy: -139.943 Base-Backbone interact. energy: 2.405 local terms energy: -173.987253 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -32.535 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -331.891553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.891553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.891553 (E_RNA) where: Base-Base interactions energy: -180.942 where: short stacking energy: -103.376 Base-Backbone interact. energy: -0.689 local terms energy: -150.260968 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -5.857 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -345.777637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.777637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.777637 (E_RNA) where: Base-Base interactions energy: -212.261 where: short stacking energy: -84.864 Base-Backbone interact. energy: -1.933 local terms energy: -131.584051 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -890.506042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.506042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.506042 (E_RNA) where: Base-Base interactions energy: -623.258 where: short stacking energy: -264.763 Base-Backbone interact. energy: -1.086 local terms energy: -266.162216 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -848.839166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.839166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.839166 (E_RNA) where: Base-Base interactions energy: -601.808 where: short stacking energy: -241.525 Base-Backbone interact. energy: -1.137 local terms energy: -245.894018 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -825.268165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.268165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.268165 (E_RNA) where: Base-Base interactions energy: -568.264 where: short stacking energy: -239.136 Base-Backbone interact. energy: -0.406 local terms energy: -256.598112 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -67.623 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -772.107680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.107680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.107680 (E_RNA) where: Base-Base interactions energy: -528.828 where: short stacking energy: -241.724 Base-Backbone interact. energy: -0.414 local terms energy: -242.865068 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -710.567971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.567971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.567971 (E_RNA) where: Base-Base interactions energy: -477.380 where: short stacking energy: -212.852 Base-Backbone interact. energy: -1.606 local terms energy: -231.581708 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -606.304271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304271 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -186.808 Base-Backbone interact. energy: -0.613 local terms energy: -192.647217 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -41.285 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -481.985371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.985371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.985371 (E_RNA) where: Base-Base interactions energy: -300.546 where: short stacking energy: -123.962 Base-Backbone interact. energy: 1.708 local terms energy: -183.147664 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -19.926 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -472.461860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.461860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.461860 (E_RNA) where: Base-Base interactions energy: -293.368 where: short stacking energy: -149.377 Base-Backbone interact. energy: -1.069 local terms energy: -178.025000 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -29.044 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -341.820801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.820801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.820801 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -116.241 Base-Backbone interact. energy: 2.416 local terms energy: -141.366489 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -18.380 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -343.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.589921 (E_RNA) where: Base-Base interactions energy: -184.703 where: short stacking energy: -92.673 Base-Backbone interact. energy: -0.294 local terms energy: -158.592982 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -898.480463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.480463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.480463 (E_RNA) where: Base-Base interactions energy: -634.868 where: short stacking energy: -261.568 Base-Backbone interact. energy: -0.914 local terms energy: -262.698526 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -73.626 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -837.506051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.506051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.506051 (E_RNA) where: Base-Base interactions energy: -580.180 where: short stacking energy: -246.194 Base-Backbone interact. energy: -0.059 local terms energy: -257.266479 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -66.017 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -842.485480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.485480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.485480 (E_RNA) where: Base-Base interactions energy: -576.155 where: short stacking energy: -233.376 Base-Backbone interact. energy: -1.423 local terms energy: -264.907199 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -787.415195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.415195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.415195 (E_RNA) where: Base-Base interactions energy: -530.905 where: short stacking energy: -243.953 Base-Backbone interact. energy: -0.314 local terms energy: -256.196477 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -70.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -749.655171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.655171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.655171 (E_RNA) where: Base-Base interactions energy: -508.526 where: short stacking energy: -230.167 Base-Backbone interact. energy: -2.326 local terms energy: -238.803132 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -66.766 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -635.500292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.500292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.500292 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -190.832 Base-Backbone interact. energy: 2.129 local terms energy: -212.645700 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -452.051194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.051194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.051194 (E_RNA) where: Base-Base interactions energy: -285.700 where: short stacking energy: -128.908 Base-Backbone interact. energy: -0.951 local terms energy: -165.400028 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -477.588263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.588263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588263 (E_RNA) where: Base-Base interactions energy: -288.874 where: short stacking energy: -126.576 Base-Backbone interact. energy: 0.161 local terms energy: -188.875646 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -25.194 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -342.064637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.064637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.064637 (E_RNA) where: Base-Base interactions energy: -185.506 where: short stacking energy: -98.422 Base-Backbone interact. energy: 0.648 local terms energy: -157.207276 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -340.967044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.967044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.967044 (E_RNA) where: Base-Base interactions energy: -189.333 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.901 local terms energy: -150.733763 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -894.732973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.732973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.732973 (E_RNA) where: Base-Base interactions energy: -618.839 where: short stacking energy: -267.900 Base-Backbone interact. energy: -1.841 local terms energy: -274.052335 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -78.880 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -829.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.986535 (E_RNA) where: Base-Base interactions energy: -577.849 where: short stacking energy: -252.789 Base-Backbone interact. energy: -0.153 local terms energy: -251.984302 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -840.510890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.510890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.510890 (E_RNA) where: Base-Base interactions energy: -577.237 where: short stacking energy: -241.291 Base-Backbone interact. energy: -1.498 local terms energy: -261.775627 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -759.454805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.454805 (E_RNA) where: Base-Base interactions energy: -514.876 where: short stacking energy: -231.495 Base-Backbone interact. energy: -0.775 local terms energy: -243.803090 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -63.575 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -732.083855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.083855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.083855 (E_RNA) where: Base-Base interactions energy: -512.855 where: short stacking energy: -219.014 Base-Backbone interact. energy: -1.145 local terms energy: -218.083907 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -633.218338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.218338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.218338 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -170.362 Base-Backbone interact. energy: -1.134 local terms energy: -223.469354 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -511.009060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.009060 (E_RNA) where: Base-Base interactions energy: -304.849 where: short stacking energy: -148.704 Base-Backbone interact. energy: 1.464 local terms energy: -207.624570 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -486.379655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.379655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379655 (E_RNA) where: Base-Base interactions energy: -294.395 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.860 local terms energy: -191.124414 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -26.215 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: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -350.815170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.815170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.815170 (E_RNA) where: Base-Base interactions energy: -183.096 where: short stacking energy: -94.062 Base-Backbone interact. energy: 1.674 local terms energy: -169.392530 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -342.176456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.176456 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -106.490 Base-Backbone interact. energy: 0.444 local terms energy: -134.453864 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -10.873 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: 311 Temperature: 0.900000 Total energy: -876.066768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.066768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.066768 (E_RNA) where: Base-Base interactions energy: -618.050 where: short stacking energy: -262.737 Base-Backbone interact. energy: -0.807 local terms energy: -257.210474 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -75.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -834.775990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.775990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.775990 (E_RNA) where: Base-Base interactions energy: -578.201 where: short stacking energy: -240.275 Base-Backbone interact. energy: -2.444 local terms energy: -254.130506 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -66.500 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -843.798808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.798808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.798808 (E_RNA) where: Base-Base interactions energy: -576.366 where: short stacking energy: -248.828 Base-Backbone interact. energy: 2.203 local terms energy: -269.636229 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -74.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -767.467493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.467493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.467493 (E_RNA) where: Base-Base interactions energy: -528.234 where: short stacking energy: -240.128 Base-Backbone interact. energy: -0.744 local terms energy: -238.489455 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -76.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -736.684373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.684373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.684373 (E_RNA) where: Base-Base interactions energy: -502.477 where: short stacking energy: -222.478 Base-Backbone interact. energy: 1.450 local terms energy: -235.657306 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -60.547 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -591.410668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410668 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.861 local terms energy: -202.621333 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -500.801836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.801836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801836 (E_RNA) where: Base-Base interactions energy: -307.823 where: short stacking energy: -151.642 Base-Backbone interact. energy: 0.174 local terms energy: -193.153752 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -32.368 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -467.651144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.651144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.651144 (E_RNA) where: Base-Base interactions energy: -288.743 where: short stacking energy: -132.878 Base-Backbone interact. energy: 0.054 local terms energy: -178.962478 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -22.377 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -337.245680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.245680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.245680 (E_RNA) where: Base-Base interactions energy: -182.359 where: short stacking energy: -95.974 Base-Backbone interact. energy: -2.300 local terms energy: -152.586239 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -10.255 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: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -335.983252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.983252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.983252 (E_RNA) where: Base-Base interactions energy: -195.363 where: short stacking energy: -103.220 Base-Backbone interact. energy: 0.554 local terms energy: -141.174072 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -2.910 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -850.733390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.733390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.733390 (E_RNA) where: Base-Base interactions energy: -597.476 where: short stacking energy: -266.642 Base-Backbone interact. energy: 0.775 local terms energy: -254.031507 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -70.961 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -873.388592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.388592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.388592 (E_RNA) where: Base-Base interactions energy: -618.835 where: short stacking energy: -262.255 Base-Backbone interact. energy: 0.625 local terms energy: -255.179425 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -837.766300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.766300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.766300 (E_RNA) where: Base-Base interactions energy: -581.388 where: short stacking energy: -252.816 Base-Backbone interact. energy: -0.920 local terms energy: -255.458169 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -764.916895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.916895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.916895 (E_RNA) where: Base-Base interactions energy: -514.726 where: short stacking energy: -237.797 Base-Backbone interact. energy: -0.782 local terms energy: -249.408247 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -721.783915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.783915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.783915 (E_RNA) where: Base-Base interactions energy: -483.302 where: short stacking energy: -215.539 Base-Backbone interact. energy: -1.113 local terms energy: -237.369236 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -621.887230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.887230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.887230 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -199.051 Base-Backbone interact. energy: -2.039 local terms energy: -202.872977 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -496.531543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.531543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.531543 (E_RNA) where: Base-Base interactions energy: -310.866 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.740 local terms energy: -184.925970 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -23.034 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -487.068536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.068536 (E_RNA) where: Base-Base interactions energy: -303.077 where: short stacking energy: -149.189 Base-Backbone interact. energy: -1.416 local terms energy: -182.575097 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -333.384367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384367 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -86.603 Base-Backbone interact. energy: -2.060 local terms energy: -157.372570 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -329.611002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.611002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.611002 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.478 local terms energy: -156.199487 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -15.460 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -844.770203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.770203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.770203 (E_RNA) where: Base-Base interactions energy: -585.268 where: short stacking energy: -251.607 Base-Backbone interact. energy: -1.364 local terms energy: -258.138231 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -69.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -866.107365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.107365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.107365 (E_RNA) where: Base-Base interactions energy: -604.773 where: short stacking energy: -250.611 Base-Backbone interact. energy: -1.741 local terms energy: -259.593221 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -832.377976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.377976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.377976 (E_RNA) where: Base-Base interactions energy: -574.537 where: short stacking energy: -247.818 Base-Backbone interact. energy: 0.661 local terms energy: -258.501325 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -71.945 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -735.458345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.458345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.458345 (E_RNA) where: Base-Base interactions energy: -492.273 where: short stacking energy: -230.817 Base-Backbone interact. energy: -1.607 local terms energy: -241.578668 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -64.734 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -747.716176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.716176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.716176 (E_RNA) where: Base-Base interactions energy: -512.456 where: short stacking energy: -230.016 Base-Backbone interact. energy: -0.411 local terms energy: -234.849231 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -651.905996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.905996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.905996 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -195.979 Base-Backbone interact. energy: 0.414 local terms energy: -219.126722 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -489.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900862 (E_RNA) where: Base-Base interactions energy: -297.449 where: short stacking energy: -140.944 Base-Backbone interact. energy: 0.364 local terms energy: -192.815412 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -515.668474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.668474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.668474 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -151.958 Base-Backbone interact. energy: 3.423 local terms energy: -188.916529 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -37.369 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -338.106927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.106927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.106927 (E_RNA) where: Base-Base interactions energy: -194.293 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.010 local terms energy: -143.803294 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -323.640977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.640977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.640977 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -98.491 Base-Backbone interact. energy: 0.405 local terms energy: -136.197331 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -880.514272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.514272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.514272 (E_RNA) where: Base-Base interactions energy: -614.576 where: short stacking energy: -253.943 Base-Backbone interact. energy: 0.333 local terms energy: -266.271096 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -836.635467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.635467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.635467 (E_RNA) where: Base-Base interactions energy: -598.662 where: short stacking energy: -252.421 Base-Backbone interact. energy: 0.246 local terms energy: -238.219775 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -71.596 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -835.074450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.074450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.074450 (E_RNA) where: Base-Base interactions energy: -577.953 where: short stacking energy: -244.905 Base-Backbone interact. energy: -0.100 local terms energy: -257.020965 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -76.071 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -745.242277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.242277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.242277 (E_RNA) where: Base-Base interactions energy: -510.152 where: short stacking energy: -238.243 Base-Backbone interact. energy: -0.107 local terms energy: -234.983404 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -62.907 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -735.772142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.772142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.772142 (E_RNA) where: Base-Base interactions energy: -502.855 where: short stacking energy: -225.116 Base-Backbone interact. energy: -0.558 local terms energy: -232.358761 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -628.347764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.347764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.347764 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.911 local terms energy: -213.435519 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -490.618081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.618081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.618081 (E_RNA) where: Base-Base interactions energy: -302.567 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.941 local terms energy: -187.110028 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -461.241615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.241615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.241615 (E_RNA) where: Base-Base interactions energy: -308.547 where: short stacking energy: -126.761 Base-Backbone interact. energy: -1.141 local terms energy: -151.553738 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -27.491 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -330.845667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.845667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.845667 (E_RNA) where: Base-Base interactions energy: -193.476 where: short stacking energy: -95.740 Base-Backbone interact. energy: 2.770 local terms energy: -140.139993 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -7.992 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: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -327.643274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.643274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.643274 (E_RNA) where: Base-Base interactions energy: -183.636 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.764 local terms energy: -143.243824 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -882.034915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.034915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.034915 (E_RNA) where: Base-Base interactions energy: -619.945 where: short stacking energy: -258.879 Base-Backbone interact. energy: -1.803 local terms energy: -260.286905 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -73.430 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -847.464250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.464250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.464250 (E_RNA) where: Base-Base interactions energy: -584.611 where: short stacking energy: -244.411 Base-Backbone interact. energy: -1.904 local terms energy: -260.949230 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -840.819742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.819742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.819742 (E_RNA) where: Base-Base interactions energy: -581.612 where: short stacking energy: -242.369 Base-Backbone interact. energy: -0.844 local terms energy: -258.364311 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -780.038400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.038400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.038400 (E_RNA) where: Base-Base interactions energy: -537.082 where: short stacking energy: -222.426 Base-Backbone interact. energy: -0.153 local terms energy: -242.803754 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -755.936449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.936449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.936449 (E_RNA) where: Base-Base interactions energy: -506.196 where: short stacking energy: -226.188 Base-Backbone interact. energy: 1.743 local terms energy: -251.483098 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -624.113341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.113341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.113341 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.559 local terms energy: -214.587446 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -43.180 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -481.001199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.001199 (E_RNA) where: Base-Base interactions energy: -299.849 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.932 local terms energy: -180.219932 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -482.810736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.810736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.810736 (E_RNA) where: Base-Base interactions energy: -312.021 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.868 local terms energy: -169.921847 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -23.187 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -334.349378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.349378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.349378 (E_RNA) where: Base-Base interactions energy: -198.867 where: short stacking energy: -97.717 Base-Backbone interact. energy: -0.654 local terms energy: -134.828352 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -361.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.711773 (E_RNA) where: Base-Base interactions energy: -203.927 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.733 local terms energy: -157.051304 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -862.890433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.890433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.890433 (E_RNA) where: Base-Base interactions energy: -600.258 where: short stacking energy: -263.556 Base-Backbone interact. energy: -1.416 local terms energy: -261.215850 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -861.212202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.212202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.212202 (E_RNA) where: Base-Base interactions energy: -605.479 where: short stacking energy: -246.511 Base-Backbone interact. energy: -2.146 local terms energy: -253.586820 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -818.746014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.746014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.746014 (E_RNA) where: Base-Base interactions energy: -573.734 where: short stacking energy: -238.336 Base-Backbone interact. energy: -2.030 local terms energy: -242.981364 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -837.423653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.423653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.423653 (E_RNA) where: Base-Base interactions energy: -589.098 where: short stacking energy: -247.679 Base-Backbone interact. energy: -2.991 local terms energy: -245.334610 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -703.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.588980 (E_RNA) where: Base-Base interactions energy: -462.117 where: short stacking energy: -217.003 Base-Backbone interact. energy: -0.114 local terms energy: -241.357959 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -56.088 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -643.635274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.635274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.635274 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -192.581 Base-Backbone interact. energy: -1.350 local terms energy: -200.654211 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -475.157473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.157473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157473 (E_RNA) where: Base-Base interactions energy: -306.707 where: short stacking energy: -147.426 Base-Backbone interact. energy: 1.072 local terms energy: -169.522603 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -473.621272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.621272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.621272 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -135.056 Base-Backbone interact. energy: 0.097 local terms energy: -178.866074 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -22.087 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -345.960630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.960630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.960630 (E_RNA) where: Base-Base interactions energy: -204.735 where: short stacking energy: -110.614 Base-Backbone interact. energy: 3.155 local terms energy: -144.380430 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -12.421 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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -333.701974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.701974 (E_RNA) where: Base-Base interactions energy: -186.766 where: short stacking energy: -97.431 Base-Backbone interact. energy: 0.611 local terms energy: -147.547061 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -11.515 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -851.678147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.678147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.678147 (E_RNA) where: Base-Base interactions energy: -595.132 where: short stacking energy: -244.580 Base-Backbone interact. energy: 0.983 local terms energy: -257.529735 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -72.808 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: 317 Temperature: 0.950000 Total energy: -862.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.440311 (E_RNA) where: Base-Base interactions energy: -601.475 where: short stacking energy: -252.101 Base-Backbone interact. energy: -1.814 local terms energy: -259.151398 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -73.500 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -810.280176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.280176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.280176 (E_RNA) where: Base-Base interactions energy: -553.889 where: short stacking energy: -249.984 Base-Backbone interact. energy: -0.206 local terms energy: -256.185380 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -828.731358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.731358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.731358 (E_RNA) where: Base-Base interactions energy: -577.053 where: short stacking energy: -247.651 Base-Backbone interact. energy: 0.471 local terms energy: -252.148481 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -711.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.107097 (E_RNA) where: Base-Base interactions energy: -474.651 where: short stacking energy: -213.006 Base-Backbone interact. energy: -0.880 local terms energy: -235.576684 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -61.554 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -623.108343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.108343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.108343 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -195.140 Base-Backbone interact. energy: 0.279 local terms energy: -208.674592 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -515.620595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.620595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.620595 (E_RNA) where: Base-Base interactions energy: -318.015 where: short stacking energy: -166.377 Base-Backbone interact. energy: -1.607 local terms energy: -195.998534 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -455.895292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.895292 (E_RNA) where: Base-Base interactions energy: -276.427 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.248 local terms energy: -179.219589 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -344.693880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.693880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.693880 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.021 local terms energy: -147.165772 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -331.237154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.237154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.237154 (E_RNA) where: Base-Base interactions energy: -171.141 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.718 local terms energy: -159.378093 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -873.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.394839 (E_RNA) where: Base-Base interactions energy: -615.161 where: short stacking energy: -257.480 Base-Backbone interact. energy: -2.168 local terms energy: -256.066184 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -73.214 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -833.756681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.756681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.756681 (E_RNA) where: Base-Base interactions energy: -583.350 where: short stacking energy: -243.466 Base-Backbone interact. energy: -1.466 local terms energy: -248.941451 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -65.782 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -801.431233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.431233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.431233 (E_RNA) where: Base-Base interactions energy: -550.371 where: short stacking energy: -241.496 Base-Backbone interact. energy: -0.571 local terms energy: -250.489691 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -808.467789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.467789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.467789 (E_RNA) where: Base-Base interactions energy: -578.201 where: short stacking energy: -250.458 Base-Backbone interact. energy: -0.623 local terms energy: -229.643366 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -694.024541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.024541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.024541 (E_RNA) where: Base-Base interactions energy: -459.736 where: short stacking energy: -211.739 Base-Backbone interact. energy: 0.186 local terms energy: -234.474616 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -599.252687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252687 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -168.863 Base-Backbone interact. energy: -1.174 local terms energy: -180.031050 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -38.403 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -498.356421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.356421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.356421 (E_RNA) where: Base-Base interactions energy: -318.486 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.985 local terms energy: -178.885113 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -453.941202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.941202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.941202 (E_RNA) where: Base-Base interactions energy: -275.380 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.608 local terms energy: -177.952984 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -349.545759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.545759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.545759 (E_RNA) where: Base-Base interactions energy: -181.152 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.064 local terms energy: -168.330405 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -8.141 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -341.121241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.121241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121241 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -86.921 Base-Backbone interact. energy: -2.145 local terms energy: -169.747493 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -871.752679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.752679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.752679 (E_RNA) where: Base-Base interactions energy: -618.578 where: short stacking energy: -264.920 Base-Backbone interact. energy: -1.350 local terms energy: -251.824187 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -834.985116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.985116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.985116 (E_RNA) where: Base-Base interactions energy: -581.141 where: short stacking energy: -239.755 Base-Backbone interact. energy: -1.395 local terms energy: -252.448817 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -65.353 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -794.418396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.418396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.418396 (E_RNA) where: Base-Base interactions energy: -550.920 where: short stacking energy: -248.851 Base-Backbone interact. energy: -2.016 local terms energy: -241.482397 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -827.821330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.821330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.821330 (E_RNA) where: Base-Base interactions energy: -584.894 where: short stacking energy: -239.095 Base-Backbone interact. energy: -0.983 local terms energy: -241.944467 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -696.054082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.054082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.054082 (E_RNA) where: Base-Base interactions energy: -458.295 where: short stacking energy: -215.547 Base-Backbone interact. energy: -1.048 local terms energy: -236.711663 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -649.697224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.697224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.697224 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -188.964 Base-Backbone interact. energy: -2.549 local terms energy: -219.998298 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -51.182 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: 319 Temperature: 1.200000 Total energy: -491.439952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.439952 (E_RNA) where: Base-Base interactions energy: -312.837 where: short stacking energy: -142.419 Base-Backbone interact. energy: 0.313 local terms energy: -178.916766 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -454.562301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.562301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.562301 (E_RNA) where: Base-Base interactions energy: -294.017 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.027 local terms energy: -160.517697 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -406.285237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.285237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.285237 (E_RNA) where: Base-Base interactions energy: -240.983 where: short stacking energy: -119.707 Base-Backbone interact. energy: 4.336 local terms energy: -169.638777 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -379.122134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.122134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.122134 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.546 local terms energy: -164.559775 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -8.128 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -883.639393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.639393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.639393 (E_RNA) where: Base-Base interactions energy: -626.640 where: short stacking energy: -258.801 Base-Backbone interact. energy: -0.945 local terms energy: -256.054212 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -861.850170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.850170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.850170 (E_RNA) where: Base-Base interactions energy: -594.571 where: short stacking energy: -255.040 Base-Backbone interact. energy: -0.800 local terms energy: -266.478411 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -808.073288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.073288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.073288 (E_RNA) where: Base-Base interactions energy: -566.819 where: short stacking energy: -233.657 Base-Backbone interact. energy: -0.549 local terms energy: -240.705083 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -63.422 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -773.032553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.032553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.032553 (E_RNA) where: Base-Base interactions energy: -548.374 where: short stacking energy: -235.077 Base-Backbone interact. energy: 0.630 local terms energy: -225.288395 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -678.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.903554 (E_RNA) where: Base-Base interactions energy: -452.701 where: short stacking energy: -207.918 Base-Backbone interact. energy: -0.830 local terms energy: -225.373200 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -625.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.558782 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -189.773 Base-Backbone interact. energy: -1.078 local terms energy: -209.189393 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -47.006 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -506.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.493526 (E_RNA) where: Base-Base interactions energy: -324.230 where: short stacking energy: -144.066 Base-Backbone interact. energy: 0.438 local terms energy: -182.701860 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -475.619027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.619027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.619027 (E_RNA) where: Base-Base interactions energy: -295.083 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.339 local terms energy: -180.197556 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -35.627 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -404.896140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.896140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.896140 (E_RNA) where: Base-Base interactions energy: -239.820 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.820 local terms energy: -164.255678 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -16.262 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -359.891447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.891447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.891447 (E_RNA) where: Base-Base interactions energy: -186.019 where: short stacking energy: -114.676 Base-Backbone interact. energy: 0.449 local terms energy: -174.321471 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -29.543 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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -876.325877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.325877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.325877 (E_RNA) where: Base-Base interactions energy: -616.746 where: short stacking energy: -265.304 Base-Backbone interact. energy: -1.041 local terms energy: -258.538887 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -835.138283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.138283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.138283 (E_RNA) where: Base-Base interactions energy: -579.181 where: short stacking energy: -252.996 Base-Backbone interact. energy: -2.066 local terms energy: -253.891368 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -71.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -814.999320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.999320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.999320 (E_RNA) where: Base-Base interactions energy: -562.842 where: short stacking energy: -229.261 Base-Backbone interact. energy: -2.135 local terms energy: -250.022557 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -788.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.885458 (E_RNA) where: Base-Base interactions energy: -550.179 where: short stacking energy: -237.619 Base-Backbone interact. energy: -1.898 local terms energy: -236.808271 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -679.169354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.169354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.169354 (E_RNA) where: Base-Base interactions energy: -449.163 where: short stacking energy: -210.769 Base-Backbone interact. energy: -0.787 local terms energy: -229.219087 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -649.915755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.915755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.915755 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -178.217 Base-Backbone interact. energy: -0.062 local terms energy: -219.623787 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -493.000546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.000546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.000546 (E_RNA) where: Base-Base interactions energy: -318.678 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.758 local terms energy: -173.564094 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -24.573 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -450.860291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.860291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.860291 (E_RNA) where: Base-Base interactions energy: -271.989 where: short stacking energy: -119.839 Base-Backbone interact. energy: -1.391 local terms energy: -177.480472 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -444.729704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.729704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.729704 (E_RNA) where: Base-Base interactions energy: -289.592 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.614 local terms energy: -154.524087 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -20.623 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -331.533683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.533683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.533683 (E_RNA) where: Base-Base interactions energy: -187.371 where: short stacking energy: -88.277 Base-Backbone interact. energy: -1.769 local terms energy: -142.393729 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -868.745640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.745640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.745640 (E_RNA) where: Base-Base interactions energy: -601.040 where: short stacking energy: -247.582 Base-Backbone interact. energy: -1.498 local terms energy: -266.207915 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -77.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -841.055813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.055813 (E_RNA) where: Base-Base interactions energy: -570.699 where: short stacking energy: -263.112 Base-Backbone interact. energy: -1.916 local terms energy: -268.440274 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -78.147 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: 322 Temperature: 1.000000 Total energy: -785.734353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.734353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.734353 (E_RNA) where: Base-Base interactions energy: -562.303 where: short stacking energy: -242.399 Base-Backbone interact. energy: -0.263 local terms energy: -223.168265 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -808.986240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.986240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.986240 (E_RNA) where: Base-Base interactions energy: -577.912 where: short stacking energy: -235.090 Base-Backbone interact. energy: -3.959 local terms energy: -227.115040 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -66.958 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -670.171345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.171345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.171345 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -204.433 Base-Backbone interact. energy: -0.201 local terms energy: -219.934208 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -609.905741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.905741 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -169.731 Base-Backbone interact. energy: 0.232 local terms energy: -186.912248 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -515.069728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.069728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069728 (E_RNA) where: Base-Base interactions energy: -333.398 where: short stacking energy: -179.727 Base-Backbone interact. energy: -0.961 local terms energy: -180.711616 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -460.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.890936 (E_RNA) where: Base-Base interactions energy: -286.448 where: short stacking energy: -140.844 Base-Backbone interact. energy: -1.638 local terms energy: -172.804300 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -35.211 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -427.361684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.361684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.361684 (E_RNA) where: Base-Base interactions energy: -287.471 where: short stacking energy: -130.340 Base-Backbone interact. energy: -0.141 local terms energy: -139.749620 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -24.424 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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -331.716827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.716827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.716827 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -92.278 Base-Backbone interact. energy: 1.867 local terms energy: -142.131647 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -874.805673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.805673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.805673 (E_RNA) where: Base-Base interactions energy: -614.082 where: short stacking energy: -263.691 Base-Backbone interact. energy: 1.128 local terms energy: -261.851004 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -76.659 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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -836.394632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.394632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.394632 (E_RNA) where: Base-Base interactions energy: -582.237 where: short stacking energy: -251.489 Base-Backbone interact. energy: -0.562 local terms energy: -253.595553 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -811.523392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.523392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.523392 (E_RNA) where: Base-Base interactions energy: -562.247 where: short stacking energy: -232.429 Base-Backbone interact. energy: -0.399 local terms energy: -248.876917 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -775.459895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.459895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.459895 (E_RNA) where: Base-Base interactions energy: -532.478 where: short stacking energy: -233.986 Base-Backbone interact. energy: 0.589 local terms energy: -243.571585 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -715.728045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.728045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.728045 (E_RNA) where: Base-Base interactions energy: -478.278 where: short stacking energy: -224.624 Base-Backbone interact. energy: -0.878 local terms energy: -236.571921 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -62.845 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -660.579602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.579602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.579602 (E_RNA) where: Base-Base interactions energy: -444.541 where: short stacking energy: -202.814 Base-Backbone interact. energy: -1.461 local terms energy: -214.577881 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -53.449 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -513.784871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784871 (E_RNA) where: Base-Base interactions energy: -336.976 where: short stacking energy: -142.183 Base-Backbone interact. energy: -1.048 local terms energy: -175.761135 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -467.194267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.194267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.194267 (E_RNA) where: Base-Base interactions energy: -298.081 where: short stacking energy: -145.093 Base-Backbone interact. energy: 1.410 local terms energy: -170.522951 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -436.448759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.448759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.448759 (E_RNA) where: Base-Base interactions energy: -271.930 where: short stacking energy: -129.647 Base-Backbone interact. energy: 7.882 local terms energy: -172.401435 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -25.509 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -326.119974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.119974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119974 (E_RNA) where: Base-Base interactions energy: -181.649 where: short stacking energy: -83.623 Base-Backbone interact. energy: 0.678 local terms energy: -145.149109 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -886.211884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.211884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.211884 (E_RNA) where: Base-Base interactions energy: -630.258 where: short stacking energy: -265.191 Base-Backbone interact. energy: -1.551 local terms energy: -254.402571 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -76.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -847.331795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.331795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.331795 (E_RNA) where: Base-Base interactions energy: -579.512 where: short stacking energy: -263.793 Base-Backbone interact. energy: -0.723 local terms energy: -267.097105 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -74.241 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -788.776741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.776741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.776741 (E_RNA) where: Base-Base interactions energy: -558.881 where: short stacking energy: -234.347 Base-Backbone interact. energy: 0.441 local terms energy: -230.337203 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -763.304052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.304052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.304052 (E_RNA) where: Base-Base interactions energy: -533.833 where: short stacking energy: -215.068 Base-Backbone interact. energy: -0.738 local terms energy: -228.732754 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -678.455264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.455264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.455264 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -201.906 Base-Backbone interact. energy: -0.369 local terms energy: -232.790989 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -624.571207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.571207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571207 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -189.964 Base-Backbone interact. energy: -0.750 local terms energy: -208.434835 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -550.577301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577301 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.293 local terms energy: -201.655956 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -41.183 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -478.596107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.596107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596107 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.557 local terms energy: -181.230137 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -431.489259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.489259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.489259 (E_RNA) where: Base-Base interactions energy: -252.013 where: short stacking energy: -111.406 Base-Backbone interact. energy: 0.611 local terms energy: -180.087237 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -412.623322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.623322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.623322 (E_RNA) where: Base-Base interactions energy: -263.971 where: short stacking energy: -134.602 Base-Backbone interact. energy: 3.231 local terms energy: -151.882861 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -889.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.697350 (E_RNA) where: Base-Base interactions energy: -632.182 where: short stacking energy: -263.134 Base-Backbone interact. energy: -0.222 local terms energy: -257.293170 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -843.474158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.474158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.474158 (E_RNA) where: Base-Base interactions energy: -573.917 where: short stacking energy: -231.562 Base-Backbone interact. energy: -0.260 local terms energy: -269.296404 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -783.616797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.616797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.616797 (E_RNA) where: Base-Base interactions energy: -536.610 where: short stacking energy: -238.540 Base-Backbone interact. energy: -1.791 local terms energy: -245.215918 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -773.913832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.913832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.913832 (E_RNA) where: Base-Base interactions energy: -543.626 where: short stacking energy: -215.447 Base-Backbone interact. energy: 1.990 local terms energy: -232.278171 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -704.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.379120 (E_RNA) where: Base-Base interactions energy: -482.932 where: short stacking energy: -215.043 Base-Backbone interact. energy: -2.560 local terms energy: -218.887559 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -634.742331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.742331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.742331 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -187.312 Base-Backbone interact. energy: -1.531 local terms energy: -192.210559 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -534.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564334 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -165.905 Base-Backbone interact. energy: 0.636 local terms energy: -185.150369 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -502.745872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.745872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.745872 (E_RNA) where: Base-Base interactions energy: -316.046 where: short stacking energy: -148.862 Base-Backbone interact. energy: -1.122 local terms energy: -185.578048 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -455.017690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.017690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.017690 (E_RNA) where: Base-Base interactions energy: -279.483 where: short stacking energy: -126.469 Base-Backbone interact. energy: 0.803 local terms energy: -176.338355 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -413.957872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.957872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.957872 (E_RNA) where: Base-Base interactions energy: -254.794 where: short stacking energy: -124.153 Base-Backbone interact. energy: 3.688 local terms energy: -162.851943 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -879.735142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.735142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.735142 (E_RNA) where: Base-Base interactions energy: -622.900 where: short stacking energy: -259.931 Base-Backbone interact. energy: -2.238 local terms energy: -254.596861 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -844.774700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.774700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.774700 (E_RNA) where: Base-Base interactions energy: -587.418 where: short stacking energy: -248.947 Base-Backbone interact. energy: -0.948 local terms energy: -256.407935 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -70.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -778.476307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.476307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.476307 (E_RNA) where: Base-Base interactions energy: -538.362 where: short stacking energy: -232.476 Base-Backbone interact. energy: -1.601 local terms energy: -238.513159 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -63.514 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -765.702836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.702836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.702836 (E_RNA) where: Base-Base interactions energy: -544.024 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.577 local terms energy: -221.102246 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -705.588373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.588373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.588373 (E_RNA) where: Base-Base interactions energy: -508.468 where: short stacking energy: -223.695 Base-Backbone interact. energy: -0.885 local terms energy: -196.235546 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -602.702734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702734 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -176.187 Base-Backbone interact. energy: 1.563 local terms energy: -183.173946 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -524.691799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.691799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.691799 (E_RNA) where: Base-Base interactions energy: -342.958 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.905 local terms energy: -180.828979 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -42.700 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -474.378602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.378602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.378602 (E_RNA) where: Base-Base interactions energy: -288.135 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.212 local terms energy: -186.030775 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -431.422512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.422512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.422512 (E_RNA) where: Base-Base interactions energy: -268.488 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.388 local terms energy: -162.546514 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -441.131118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.131118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131118 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.317 local terms energy: -174.485343 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -24.952 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -879.896225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.896225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.896225 (E_RNA) where: Base-Base interactions energy: -629.137 where: short stacking energy: -262.243 Base-Backbone interact. energy: -1.434 local terms energy: -249.324841 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -77.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -833.229574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.229574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.229574 (E_RNA) where: Base-Base interactions energy: -594.719 where: short stacking energy: -243.416 Base-Backbone interact. energy: -2.005 local terms energy: -236.504908 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -72.753 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -821.135508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.135508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.135508 (E_RNA) where: Base-Base interactions energy: -566.381 where: short stacking energy: -253.842 Base-Backbone interact. energy: -1.004 local terms energy: -253.750911 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -77.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -780.611349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.611349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.611349 (E_RNA) where: Base-Base interactions energy: -551.026 where: short stacking energy: -244.855 Base-Backbone interact. energy: -1.363 local terms energy: -228.222453 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -692.330403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.330403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.330403 (E_RNA) where: Base-Base interactions energy: -485.727 where: short stacking energy: -230.569 Base-Backbone interact. energy: -1.497 local terms energy: -205.107177 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -610.699077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699077 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -177.412 Base-Backbone interact. energy: -0.772 local terms energy: -215.950179 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -554.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444125 (E_RNA) where: Base-Base interactions energy: -341.145 where: short stacking energy: -157.892 Base-Backbone interact. energy: 0.397 local terms energy: -213.697091 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -467.825565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.825565 (E_RNA) where: Base-Base interactions energy: -301.327 where: short stacking energy: -144.533 Base-Backbone interact. energy: -1.565 local terms energy: -164.933253 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -453.271757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.271757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.271757 (E_RNA) where: Base-Base interactions energy: -282.475 where: short stacking energy: -126.099 Base-Backbone interact. energy: 0.569 local terms energy: -171.365497 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -395.374257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.374257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.374257 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -114.465 Base-Backbone interact. energy: 0.110 local terms energy: -156.542447 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -864.798608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.798608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.798608 (E_RNA) where: Base-Base interactions energy: -603.499 where: short stacking energy: -256.387 Base-Backbone interact. energy: -0.263 local terms energy: -261.036016 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -838.056760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.056760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.056760 (E_RNA) where: Base-Base interactions energy: -573.383 where: short stacking energy: -238.882 Base-Backbone interact. energy: -0.451 local terms energy: -264.222759 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -71.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -810.834125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.834125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.834125 (E_RNA) where: Base-Base interactions energy: -552.368 where: short stacking energy: -240.577 Base-Backbone interact. energy: 0.482 local terms energy: -258.948623 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -768.375518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.375518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.375518 (E_RNA) where: Base-Base interactions energy: -531.273 where: short stacking energy: -215.639 Base-Backbone interact. energy: -0.445 local terms energy: -236.656977 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -690.641289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.641289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.641289 (E_RNA) where: Base-Base interactions energy: -472.413 where: short stacking energy: -224.515 Base-Backbone interact. energy: -1.608 local terms energy: -216.620151 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -58.711 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -602.270421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270421 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.944 local terms energy: -219.922957 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -549.277010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.277010 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.368 local terms energy: -202.021859 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -484.820237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.820237 (E_RNA) where: Base-Base interactions energy: -305.119 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.361 local terms energy: -179.339390 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -29.834 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -462.791202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.791202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.791202 (E_RNA) where: Base-Base interactions energy: -289.168 where: short stacking energy: -140.453 Base-Backbone interact. energy: 0.256 local terms energy: -173.878413 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -30.139 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -417.849370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.849370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.849370 (E_RNA) where: Base-Base interactions energy: -260.538 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.193 local terms energy: -157.118535 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -873.466641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.466641 (E_RNA) where: Base-Base interactions energy: -611.918 where: short stacking energy: -250.787 Base-Backbone interact. energy: -0.949 local terms energy: -260.599719 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -72.554 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -836.602033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.602033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.602033 (E_RNA) where: Base-Base interactions energy: -593.679 where: short stacking energy: -249.209 Base-Backbone interact. energy: -1.000 local terms energy: -241.922402 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -796.085717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.085717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.085717 (E_RNA) where: Base-Base interactions energy: -544.373 where: short stacking energy: -236.826 Base-Backbone interact. energy: 0.535 local terms energy: -252.247414 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -72.517 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -746.818342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.818342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.818342 (E_RNA) where: Base-Base interactions energy: -512.127 where: short stacking energy: -215.455 Base-Backbone interact. energy: -0.590 local terms energy: -234.101137 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -57.389 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -715.312776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.312776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.312776 (E_RNA) where: Base-Base interactions energy: -482.132 where: short stacking energy: -227.667 Base-Backbone interact. energy: -2.686 local terms energy: -230.494759 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -606.261855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261855 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -172.609 Base-Backbone interact. energy: -1.090 local terms energy: -204.632443 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -41.610 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -567.892301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.892301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892301 (E_RNA) where: Base-Base interactions energy: -358.062 where: short stacking energy: -192.522 Base-Backbone interact. energy: 1.017 local terms energy: -210.847340 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -485.130506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.130506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130506 (E_RNA) where: Base-Base interactions energy: -301.362 where: short stacking energy: -136.432 Base-Backbone interact. energy: -1.092 local terms energy: -182.676957 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -428.841559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.841559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841559 (E_RNA) where: Base-Base interactions energy: -275.280 where: short stacking energy: -132.397 Base-Backbone interact. energy: -1.100 local terms energy: -152.462237 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.473 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -414.781406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.781406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.781406 (E_RNA) where: Base-Base interactions energy: -247.931 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.863 local terms energy: -165.986645 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -875.276697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.276697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.276697 (E_RNA) where: Base-Base interactions energy: -611.591 where: short stacking energy: -254.719 Base-Backbone interact. energy: -2.073 local terms energy: -261.612570 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -835.181156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.181156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.181156 (E_RNA) where: Base-Base interactions energy: -588.526 where: short stacking energy: -248.542 Base-Backbone interact. energy: -0.394 local terms energy: -246.260552 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -780.902199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.902199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.902199 (E_RNA) where: Base-Base interactions energy: -539.493 where: short stacking energy: -233.947 Base-Backbone interact. energy: -1.405 local terms energy: -240.004976 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -755.140103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.140103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.140103 (E_RNA) where: Base-Base interactions energy: -531.157 where: short stacking energy: -225.935 Base-Backbone interact. energy: -0.766 local terms energy: -223.216863 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -70.308 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -671.451058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.451058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.451058 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -205.329 Base-Backbone interact. energy: -1.659 local terms energy: -223.066210 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -587.268302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268302 (E_RNA) where: Base-Base interactions energy: -391.425 where: short stacking energy: -154.335 Base-Backbone interact. energy: -1.844 local terms energy: -193.999772 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -549.455355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455355 (E_RNA) where: Base-Base interactions energy: -369.016 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.690 local terms energy: -179.749488 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -494.053991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.053991 (E_RNA) where: Base-Base interactions energy: -289.805 where: short stacking energy: -129.756 Base-Backbone interact. energy: -1.703 local terms energy: -202.545949 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -453.534327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.534327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.534327 (E_RNA) where: Base-Base interactions energy: -280.941 where: short stacking energy: -136.057 Base-Backbone interact. energy: -1.463 local terms energy: -171.130236 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -437.447644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.447644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.447644 (E_RNA) where: Base-Base interactions energy: -256.027 where: short stacking energy: -117.242 Base-Backbone interact. energy: 0.496 local terms energy: -181.916524 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -883.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.724932 (E_RNA) where: Base-Base interactions energy: -608.918 where: short stacking energy: -253.499 Base-Backbone interact. energy: -1.440 local terms energy: -273.367010 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -809.582920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.582920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.582920 (E_RNA) where: Base-Base interactions energy: -569.073 where: short stacking energy: -245.614 Base-Backbone interact. energy: -1.377 local terms energy: -239.133270 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -815.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.766217 (E_RNA) where: Base-Base interactions energy: -568.519 where: short stacking energy: -247.092 Base-Backbone interact. energy: -2.005 local terms energy: -245.242628 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -70.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -738.351726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.351726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.351726 (E_RNA) where: Base-Base interactions energy: -507.778 where: short stacking energy: -206.137 Base-Backbone interact. energy: -1.956 local terms energy: -228.618002 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -688.674663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.674663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.674663 (E_RNA) where: Base-Base interactions energy: -469.753 where: short stacking energy: -217.692 Base-Backbone interact. energy: -1.084 local terms energy: -217.838565 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -602.801463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.801463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801463 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.445 local terms energy: -205.483196 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -539.542584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.542584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.542584 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -160.340 Base-Backbone interact. energy: -1.192 local terms energy: -177.461894 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -469.582853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582853 (E_RNA) where: Base-Base interactions energy: -302.514 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.757 local terms energy: -166.311670 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -427.733122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.733122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.733122 (E_RNA) where: Base-Base interactions energy: -273.746 where: short stacking energy: -136.359 Base-Backbone interact. energy: -1.163 local terms energy: -152.823827 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -17.424 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -438.352329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.352329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.352329 (E_RNA) where: Base-Base interactions energy: -278.739 where: short stacking energy: -124.115 Base-Backbone interact. energy: -0.792 local terms energy: -158.820370 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -14.564 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -872.473285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.473285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.473285 (E_RNA) where: Base-Base interactions energy: -606.822 where: short stacking energy: -256.997 Base-Backbone interact. energy: -0.967 local terms energy: -264.684130 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -76.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -842.776371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.776371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.776371 (E_RNA) where: Base-Base interactions energy: -576.025 where: short stacking energy: -254.035 Base-Backbone interact. energy: -0.061 local terms energy: -266.689840 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -76.898 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -821.038724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.038724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.038724 (E_RNA) where: Base-Base interactions energy: -579.979 where: short stacking energy: -232.158 Base-Backbone interact. energy: -0.220 local terms energy: -240.839531 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -750.429839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.429839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.429839 (E_RNA) where: Base-Base interactions energy: -521.758 where: short stacking energy: -216.041 Base-Backbone interact. energy: 1.278 local terms energy: -229.949821 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -670.418923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.418923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.418923 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -200.132 Base-Backbone interact. energy: -2.399 local terms energy: -236.701370 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -623.120041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.120041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.120041 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -188.053 Base-Backbone interact. energy: -1.472 local terms energy: -204.206198 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -473.621096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.621096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.621096 (E_RNA) where: Base-Base interactions energy: -293.025 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.503 local terms energy: -180.093135 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -32.387 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -523.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.827767 (E_RNA) where: Base-Base interactions energy: -346.286 where: short stacking energy: -156.240 Base-Backbone interact. energy: 0.287 local terms energy: -177.829125 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -443.566788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.566788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.566788 (E_RNA) where: Base-Base interactions energy: -278.572 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.068 local terms energy: -164.927151 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -420.586583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.586583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.586583 (E_RNA) where: Base-Base interactions energy: -264.364 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.488 local terms energy: -155.735156 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -887.220092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.220092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.220092 (E_RNA) where: Base-Base interactions energy: -623.929 where: short stacking energy: -257.336 Base-Backbone interact. energy: 1.038 local terms energy: -264.329484 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -835.664182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.664182 (E_RNA) where: Base-Base interactions energy: -594.776 where: short stacking energy: -264.510 Base-Backbone interact. energy: -1.141 local terms energy: -239.746750 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -822.917250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.917250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.917250 (E_RNA) where: Base-Base interactions energy: -589.778 where: short stacking energy: -231.008 Base-Backbone interact. energy: -0.080 local terms energy: -233.059421 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -739.963950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.963950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.963950 (E_RNA) where: Base-Base interactions energy: -508.265 where: short stacking energy: -210.320 Base-Backbone interact. energy: -0.638 local terms energy: -231.060821 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -671.387670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.387670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.387670 (E_RNA) where: Base-Base interactions energy: -452.400 where: short stacking energy: -198.164 Base-Backbone interact. energy: -0.511 local terms energy: -218.477271 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -598.009668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009668 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.231 local terms energy: -198.599855 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -448.974152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.974152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.974152 (E_RNA) where: Base-Base interactions energy: -279.205 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.599 local terms energy: -169.170066 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -17.318 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -496.983082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.983082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.983082 (E_RNA) where: Base-Base interactions energy: -318.802 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.828 local terms energy: -177.353574 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -485.822758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.822758 (E_RNA) where: Base-Base interactions energy: -309.640 where: short stacking energy: -146.086 Base-Backbone interact. energy: -1.136 local terms energy: -175.047123 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -26.309 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -447.980743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.980743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.980743 (E_RNA) where: Base-Base interactions energy: -276.359 where: short stacking energy: -132.050 Base-Backbone interact. energy: -0.514 local terms energy: -171.107955 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -25.711 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -892.596457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.596457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.596457 (E_RNA) where: Base-Base interactions energy: -631.736 where: short stacking energy: -267.092 Base-Backbone interact. energy: -1.031 local terms energy: -259.828944 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -75.089 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -839.149617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.149617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.149617 (E_RNA) where: Base-Base interactions energy: -581.002 where: short stacking energy: -250.641 Base-Backbone interact. energy: 1.880 local terms energy: -260.027624 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -821.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.785977 (E_RNA) where: Base-Base interactions energy: -571.539 where: short stacking energy: -232.195 Base-Backbone interact. energy: -1.620 local terms energy: -248.626636 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -62.895 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -754.206631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.206631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.206631 (E_RNA) where: Base-Base interactions energy: -507.626 where: short stacking energy: -225.008 Base-Backbone interact. energy: -1.841 local terms energy: -244.739547 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -628.576471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.576471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.576471 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -180.983 Base-Backbone interact. energy: -0.416 local terms energy: -218.838718 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -663.760478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.760478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.760478 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.490 local terms energy: -229.368501 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -58.403 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -536.072782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.072782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.072782 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -154.427 Base-Backbone interact. energy: -1.012 local terms energy: -198.688058 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -443.903505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.903505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.903505 (E_RNA) where: Base-Base interactions energy: -265.732 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.059 local terms energy: -178.111854 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -512.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.429586 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -147.564 Base-Backbone interact. energy: 1.404 local terms energy: -182.461044 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -460.810446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.810446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810446 (E_RNA) where: Base-Base interactions energy: -295.025 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.921 local terms energy: -164.864595 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.291 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -887.092986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.092986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.092986 (E_RNA) where: Base-Base interactions energy: -619.879 where: short stacking energy: -255.427 Base-Backbone interact. energy: -1.460 local terms energy: -265.753948 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -823.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.338274 (E_RNA) where: Base-Base interactions energy: -566.852 where: short stacking energy: -237.978 Base-Backbone interact. energy: -1.246 local terms energy: -255.240970 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -809.773988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.773988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.773988 (E_RNA) where: Base-Base interactions energy: -585.546 where: short stacking energy: -231.521 Base-Backbone interact. energy: -1.364 local terms energy: -222.863089 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -756.844144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.844144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.844144 (E_RNA) where: Base-Base interactions energy: -508.863 where: short stacking energy: -225.077 Base-Backbone interact. energy: -0.238 local terms energy: -247.743646 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -60.979 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -643.926680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.926680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.926680 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -200.779 Base-Backbone interact. energy: -0.203 local terms energy: -219.179624 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -44.615 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -668.300240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.300240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.300240 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -184.857 Base-Backbone interact. energy: -0.707 local terms energy: -234.289111 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -511.599732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.599732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.599732 (E_RNA) where: Base-Base interactions energy: -331.471 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.411 local terms energy: -179.718234 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -30.370 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -512.422746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.422746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422746 (E_RNA) where: Base-Base interactions energy: -325.794 where: short stacking energy: -140.052 Base-Backbone interact. energy: -1.432 local terms energy: -185.196728 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -24.834 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -421.409775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.409775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.409775 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -130.725 Base-Backbone interact. energy: 0.173 local terms energy: -162.250456 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -443.784329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.784329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.784329 (E_RNA) where: Base-Base interactions energy: -285.034 where: short stacking energy: -142.452 Base-Backbone interact. energy: 1.110 local terms energy: -159.860744 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -886.951653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.951653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.951653 (E_RNA) where: Base-Base interactions energy: -622.373 where: short stacking energy: -273.944 Base-Backbone interact. energy: -1.097 local terms energy: -263.482261 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -818.256566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.256566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.256566 (E_RNA) where: Base-Base interactions energy: -590.062 where: short stacking energy: -249.759 Base-Backbone interact. energy: 1.489 local terms energy: -229.683937 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -65.051 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -832.117724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.117724 (E_RNA) where: Base-Base interactions energy: -587.334 where: short stacking energy: -234.967 Base-Backbone interact. energy: -1.472 local terms energy: -243.311468 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -772.021932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.021932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.021932 (E_RNA) where: Base-Base interactions energy: -521.282 where: short stacking energy: -223.049 Base-Backbone interact. energy: -0.716 local terms energy: -250.023558 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -646.858812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.858812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.858812 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -209.240 Base-Backbone interact. energy: 0.083 local terms energy: -212.517523 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -668.298919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.298919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.298919 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -193.737 Base-Backbone interact. energy: -0.873 local terms energy: -224.289955 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -554.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978406 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -163.293 Base-Backbone interact. energy: -1.082 local terms energy: -200.549732 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -481.750503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.750503 (E_RNA) where: Base-Base interactions energy: -306.054 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.288 local terms energy: -175.408393 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -436.539586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.539586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.539586 (E_RNA) where: Base-Base interactions energy: -274.771 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.404 local terms energy: -161.364636 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -22.630 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -400.554269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.554269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.554269 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -114.257 Base-Backbone interact. energy: -1.308 local terms energy: -146.398436 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -880.054068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.054068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.054068 (E_RNA) where: Base-Base interactions energy: -614.987 where: short stacking energy: -257.077 Base-Backbone interact. energy: -1.216 local terms energy: -263.851875 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -840.709776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.709776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.709776 (E_RNA) where: Base-Base interactions energy: -591.186 where: short stacking energy: -245.992 Base-Backbone interact. energy: -1.898 local terms energy: -247.625519 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -806.855714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.855714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.855714 (E_RNA) where: Base-Base interactions energy: -568.344 where: short stacking energy: -242.789 Base-Backbone interact. energy: -0.035 local terms energy: -238.477077 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -802.445058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.445058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.445058 (E_RNA) where: Base-Base interactions energy: -560.952 where: short stacking energy: -250.631 Base-Backbone interact. energy: -0.342 local terms energy: -241.151254 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -73.668 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: 337 Temperature: 1.100000 Total energy: -640.311664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.311664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.311664 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -208.061 Base-Backbone interact. energy: -0.131 local terms energy: -222.947819 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -658.488661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.488661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.488661 (E_RNA) where: Base-Base interactions energy: -451.973 where: short stacking energy: -200.131 Base-Backbone interact. energy: -0.320 local terms energy: -206.196501 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -506.899633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.899633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.899633 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -166.120 Base-Backbone interact. energy: -1.442 local terms energy: -196.328749 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -32.468 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -466.899636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.899636 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -141.159 Base-Backbone interact. energy: -1.574 local terms energy: -178.518253 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -430.556165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.556165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.556165 (E_RNA) where: Base-Base interactions energy: -259.539 where: short stacking energy: -114.812 Base-Backbone interact. energy: -2.754 local terms energy: -168.263911 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -405.376891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.376891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.376891 (E_RNA) where: Base-Base interactions energy: -260.032 where: short stacking energy: -132.250 Base-Backbone interact. energy: -2.728 local terms energy: -142.616711 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -18.209 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: 338 Temperature: 0.900000 Total energy: -872.442646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.442646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.442646 (E_RNA) where: Base-Base interactions energy: -607.289 where: short stacking energy: -251.863 Base-Backbone interact. energy: -0.999 local terms energy: -264.154728 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -846.852075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.852075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.852075 (E_RNA) where: Base-Base interactions energy: -597.157 where: short stacking energy: -240.481 Base-Backbone interact. energy: 0.177 local terms energy: -249.871865 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -780.638226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.638226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.638226 (E_RNA) where: Base-Base interactions energy: -545.200 where: short stacking energy: -246.860 Base-Backbone interact. energy: -1.529 local terms energy: -233.909465 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -761.408644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.408644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.408644 (E_RNA) where: Base-Base interactions energy: -520.745 where: short stacking energy: -220.645 Base-Backbone interact. energy: -0.050 local terms energy: -240.613265 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -65.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -711.256779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.256779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.256779 (E_RNA) where: Base-Base interactions energy: -491.486 where: short stacking energy: -207.850 Base-Backbone interact. energy: -1.192 local terms energy: -218.579257 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -619.664861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.664861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.664861 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -194.510 Base-Backbone interact. energy: -1.335 local terms energy: -208.950358 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -475.851665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.851665 (E_RNA) where: Base-Base interactions energy: -318.123 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.415 local terms energy: -157.313244 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -459.579464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.579464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.579464 (E_RNA) where: Base-Base interactions energy: -295.207 where: short stacking energy: -131.368 Base-Backbone interact. energy: -2.320 local terms energy: -162.052492 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -28.941 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -449.727153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.727153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.727153 (E_RNA) where: Base-Base interactions energy: -280.424 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.566 local terms energy: -168.736500 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -422.650470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.650470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.650470 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.491 local terms energy: -158.562327 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -880.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.190270 (E_RNA) where: Base-Base interactions energy: -605.684 where: short stacking energy: -256.999 Base-Backbone interact. energy: -0.704 local terms energy: -273.802048 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -853.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.901221 (E_RNA) where: Base-Base interactions energy: -603.570 where: short stacking energy: -258.173 Base-Backbone interact. energy: -1.880 local terms energy: -248.450817 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -804.698707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.698707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.698707 (E_RNA) where: Base-Base interactions energy: -548.424 where: short stacking energy: -248.524 Base-Backbone interact. energy: 0.068 local terms energy: -256.343035 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -71.277 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -759.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.702241 (E_RNA) where: Base-Base interactions energy: -528.180 where: short stacking energy: -238.174 Base-Backbone interact. energy: 0.700 local terms energy: -232.222137 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -700.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.599613 (E_RNA) where: Base-Base interactions energy: -475.782 where: short stacking energy: -210.044 Base-Backbone interact. energy: -1.085 local terms energy: -223.733022 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -639.456092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.456092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.456092 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -201.691 Base-Backbone interact. energy: 1.329 local terms energy: -217.016749 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -483.922837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922837 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -147.238 Base-Backbone interact. energy: -2.178 local terms energy: -178.736875 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.159 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -490.582111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.582111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.582111 (E_RNA) where: Base-Base interactions energy: -316.398 where: short stacking energy: -142.591 Base-Backbone interact. energy: -1.269 local terms energy: -172.914997 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -444.643968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643968 (E_RNA) where: Base-Base interactions energy: -291.054 where: short stacking energy: -138.139 Base-Backbone interact. energy: 0.785 local terms energy: -154.375205 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -467.272650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.272650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.272650 (E_RNA) where: Base-Base interactions energy: -287.831 where: short stacking energy: -130.680 Base-Backbone interact. energy: 0.389 local terms energy: -179.830091 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -868.447409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.447409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.447409 (E_RNA) where: Base-Base interactions energy: -605.660 where: short stacking energy: -258.265 Base-Backbone interact. energy: -0.151 local terms energy: -262.637018 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -837.309721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.309721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.309721 (E_RNA) where: Base-Base interactions energy: -584.009 where: short stacking energy: -245.569 Base-Backbone interact. energy: -0.848 local terms energy: -252.452926 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -68.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -819.287404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.287404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.287404 (E_RNA) where: Base-Base interactions energy: -564.814 where: short stacking energy: -244.874 Base-Backbone interact. energy: -1.024 local terms energy: -253.448756 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -775.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.629244 (E_RNA) where: Base-Base interactions energy: -538.746 where: short stacking energy: -244.241 Base-Backbone interact. energy: -0.445 local terms energy: -236.438347 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -715.607865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.607865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.607865 (E_RNA) where: Base-Base interactions energy: -485.289 where: short stacking energy: -217.053 Base-Backbone interact. energy: -0.901 local terms energy: -229.417459 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -600.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020618 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -174.987 Base-Backbone interact. energy: 1.173 local terms energy: -205.018634 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -37.383 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -498.285379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.285379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285379 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.770 local terms energy: -189.905908 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -29.315 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: 340 Temperature: 1.250000 Total energy: -474.277851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.277851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.277851 (E_RNA) where: Base-Base interactions energy: -292.802 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.617 local terms energy: -180.858566 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -462.464439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.464439 (E_RNA) where: Base-Base interactions energy: -278.226 where: short stacking energy: -145.003 Base-Backbone interact. energy: -1.542 local terms energy: -182.696241 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -415.976646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.976646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.976646 (E_RNA) where: Base-Base interactions energy: -261.291 where: short stacking energy: -124.965 Base-Backbone interact. energy: 1.497 local terms energy: -156.182462 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -879.902313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.902313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.902313 (E_RNA) where: Base-Base interactions energy: -613.729 where: short stacking energy: -257.546 Base-Backbone interact. energy: -2.379 local terms energy: -263.794635 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -808.072624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.072624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.072624 (E_RNA) where: Base-Base interactions energy: -557.337 where: short stacking energy: -235.376 Base-Backbone interact. energy: -1.508 local terms energy: -249.227568 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -69.287 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: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -822.098810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.098810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.098810 (E_RNA) where: Base-Base interactions energy: -584.065 where: short stacking energy: -227.492 Base-Backbone interact. energy: -2.050 local terms energy: -235.984044 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -778.973381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.973381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.973381 (E_RNA) where: Base-Base interactions energy: -539.316 where: short stacking energy: -239.813 Base-Backbone interact. energy: 0.620 local terms energy: -240.277639 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -685.265024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.265024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.265024 (E_RNA) where: Base-Base interactions energy: -458.141 where: short stacking energy: -205.721 Base-Backbone interact. energy: 1.301 local terms energy: -228.425476 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -574.150984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150984 (E_RNA) where: Base-Base interactions energy: -387.666 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.326 local terms energy: -186.158917 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -533.533467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533467 (E_RNA) where: Base-Base interactions energy: -332.793 where: short stacking energy: -151.274 Base-Backbone interact. energy: -1.002 local terms energy: -199.738328 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -37.256 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: 341 Temperature: 1.250000 Total energy: -490.283212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.283212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.283212 (E_RNA) where: Base-Base interactions energy: -312.093 where: short stacking energy: -154.157 Base-Backbone interact. energy: -1.409 local terms energy: -176.780607 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -442.021430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.021430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.021430 (E_RNA) where: Base-Base interactions energy: -280.961 where: short stacking energy: -120.529 Base-Backbone interact. energy: 1.091 local terms energy: -162.151888 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -14.875 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -433.863923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.863923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.863923 (E_RNA) where: Base-Base interactions energy: -246.592 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.221 local terms energy: -187.051234 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -881.077064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.077064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.077064 (E_RNA) where: Base-Base interactions energy: -608.191 where: short stacking energy: -237.633 Base-Backbone interact. energy: -1.284 local terms energy: -271.601719 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -825.403901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.403901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.403901 (E_RNA) where: Base-Base interactions energy: -570.173 where: short stacking energy: -245.607 Base-Backbone interact. energy: -0.105 local terms energy: -255.125979 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -70.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -800.158599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.158599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.158599 (E_RNA) where: Base-Base interactions energy: -545.402 where: short stacking energy: -220.117 Base-Backbone interact. energy: -0.924 local terms energy: -253.832145 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -751.641447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.641447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.641447 (E_RNA) where: Base-Base interactions energy: -520.998 where: short stacking energy: -219.398 Base-Backbone interact. energy: -0.542 local terms energy: -230.101692 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -686.580697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.580697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.580697 (E_RNA) where: Base-Base interactions energy: -461.427 where: short stacking energy: -205.404 Base-Backbone interact. energy: -0.572 local terms energy: -224.582142 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -581.507747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.507747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507747 (E_RNA) where: Base-Base interactions energy: -377.171 where: short stacking energy: -176.151 Base-Backbone interact. energy: 2.457 local terms energy: -206.794326 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -508.467504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.467504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.467504 (E_RNA) where: Base-Base interactions energy: -335.084 where: short stacking energy: -153.759 Base-Backbone interact. energy: 1.488 local terms energy: -174.872111 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -482.776313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.776313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776313 (E_RNA) where: Base-Base interactions energy: -301.617 where: short stacking energy: -146.404 Base-Backbone interact. energy: -1.900 local terms energy: -179.259865 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -447.919569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.919569 (E_RNA) where: Base-Base interactions energy: -279.000 where: short stacking energy: -135.943 Base-Backbone interact. energy: -1.425 local terms energy: -167.493734 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -25.616 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -439.979741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.979741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.979741 (E_RNA) where: Base-Base interactions energy: -280.694 where: short stacking energy: -136.541 Base-Backbone interact. energy: -1.211 local terms energy: -158.074884 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -865.616345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.616345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.616345 (E_RNA) where: Base-Base interactions energy: -610.082 where: short stacking energy: -267.166 Base-Backbone interact. energy: -1.390 local terms energy: -254.144895 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -80.137 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -829.553848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.553848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.553848 (E_RNA) where: Base-Base interactions energy: -593.482 where: short stacking energy: -240.524 Base-Backbone interact. energy: -1.726 local terms energy: -234.346692 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -833.322269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.322269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.322269 (E_RNA) where: Base-Base interactions energy: -574.854 where: short stacking energy: -250.648 Base-Backbone interact. energy: -1.866 local terms energy: -256.602176 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -70.763 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -770.568526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.568526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.568526 (E_RNA) where: Base-Base interactions energy: -546.324 where: short stacking energy: -220.640 Base-Backbone interact. energy: -1.010 local terms energy: -223.234529 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -675.524711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.524711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.524711 (E_RNA) where: Base-Base interactions energy: -453.678 where: short stacking energy: -203.573 Base-Backbone interact. energy: 0.000 local terms energy: -221.846524 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -586.074368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074368 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -179.409 Base-Backbone interact. energy: -1.687 local terms energy: -172.542532 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -35.885 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: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -510.113289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113289 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -148.161 Base-Backbone interact. energy: 0.370 local terms energy: -196.670646 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -467.522183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.522183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.522183 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -125.778 Base-Backbone interact. energy: 0.808 local terms energy: -177.025163 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -466.944659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.944659 (E_RNA) where: Base-Base interactions energy: -276.495 where: short stacking energy: -146.040 Base-Backbone interact. energy: -1.514 local terms energy: -188.935805 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -30.389 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -410.631850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.631850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.631850 (E_RNA) where: Base-Base interactions energy: -238.815 where: short stacking energy: -115.062 Base-Backbone interact. energy: -1.420 local terms energy: -170.396952 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -896.152683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.152683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.152683 (E_RNA) where: Base-Base interactions energy: -631.737 where: short stacking energy: -256.361 Base-Backbone interact. energy: 0.006 local terms energy: -264.421519 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -79.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -840.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.214914 (E_RNA) where: Base-Base interactions energy: -581.541 where: short stacking energy: -224.881 Base-Backbone interact. energy: 0.491 local terms energy: -259.164564 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -788.434031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.434031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.434031 (E_RNA) where: Base-Base interactions energy: -545.342 where: short stacking energy: -232.057 Base-Backbone interact. energy: -1.773 local terms energy: -241.319968 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -784.416517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.416517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.416517 (E_RNA) where: Base-Base interactions energy: -524.852 where: short stacking energy: -233.781 Base-Backbone interact. energy: -1.041 local terms energy: -258.523305 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -694.366349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.366349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.366349 (E_RNA) where: Base-Base interactions energy: -477.823 where: short stacking energy: -215.080 Base-Backbone interact. energy: -0.967 local terms energy: -215.576242 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -61.616 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -590.792384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792384 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.335 local terms energy: -204.629351 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -481.919667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919667 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -161.898 Base-Backbone interact. energy: 1.519 local terms energy: -168.226215 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -32.454 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -484.788228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788228 (E_RNA) where: Base-Base interactions energy: -303.283 where: short stacking energy: -148.542 Base-Backbone interact. energy: 0.575 local terms energy: -182.079480 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -414.079155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.079155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.079155 (E_RNA) where: Base-Base interactions energy: -252.332 where: short stacking energy: -119.017 Base-Backbone interact. energy: 1.363 local terms energy: -163.110107 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -417.920745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.920745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.920745 (E_RNA) where: Base-Base interactions energy: -239.280 where: short stacking energy: -113.159 Base-Backbone interact. energy: -1.474 local terms energy: -177.166974 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -21.685 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -895.667292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.667292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.667292 (E_RNA) where: Base-Base interactions energy: -620.121 where: short stacking energy: -260.096 Base-Backbone interact. energy: -0.692 local terms energy: -274.854070 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -824.755397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.755397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.755397 (E_RNA) where: Base-Base interactions energy: -571.638 where: short stacking energy: -234.612 Base-Backbone interact. energy: -1.263 local terms energy: -251.854400 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -761.105707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.105707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.105707 (E_RNA) where: Base-Base interactions energy: -526.555 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.404 local terms energy: -234.147038 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -777.436066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.436066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.436066 (E_RNA) where: Base-Base interactions energy: -546.384 where: short stacking energy: -243.566 Base-Backbone interact. energy: 2.121 local terms energy: -233.172940 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -703.576795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.576795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.576795 (E_RNA) where: Base-Base interactions energy: -469.899 where: short stacking energy: -224.027 Base-Backbone interact. energy: -0.024 local terms energy: -233.653964 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -600.327689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327689 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -185.600 Base-Backbone interact. energy: 0.558 local terms energy: -194.614084 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -483.470434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.470434 (E_RNA) where: Base-Base interactions energy: -301.595 where: short stacking energy: -137.992 Base-Backbone interact. energy: -2.236 local terms energy: -179.639391 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -28.753 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -463.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.002810 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -150.700 Base-Backbone interact. energy: 1.933 local terms energy: -182.975033 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -467.031759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.031759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.031759 (E_RNA) where: Base-Base interactions energy: -293.714 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.191 local terms energy: -173.127475 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -370.883984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.883984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.883984 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -111.308 Base-Backbone interact. energy: 0.077 local terms energy: -141.402649 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -881.155297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.155297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.155297 (E_RNA) where: Base-Base interactions energy: -599.519 where: short stacking energy: -257.136 Base-Backbone interact. energy: -1.025 local terms energy: -280.611623 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -83.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -831.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.494154 (E_RNA) where: Base-Base interactions energy: -587.918 where: short stacking energy: -230.685 Base-Backbone interact. energy: -0.584 local terms energy: -242.992228 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -814.058061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.058061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.058061 (E_RNA) where: Base-Base interactions energy: -580.531 where: short stacking energy: -250.292 Base-Backbone interact. energy: -0.349 local terms energy: -233.177480 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -62.117 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -771.394981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.394981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.394981 (E_RNA) where: Base-Base interactions energy: -522.253 where: short stacking energy: -233.483 Base-Backbone interact. energy: -0.167 local terms energy: -248.975318 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -67.684 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -596.864168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864168 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -170.727 Base-Backbone interact. energy: -1.283 local terms energy: -203.017723 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -647.286024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.286024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.286024 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -195.169 Base-Backbone interact. energy: -1.264 local terms energy: -210.801716 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -532.144570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.144570 (E_RNA) where: Base-Base interactions energy: -343.363 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.831 local terms energy: -187.950941 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -37.260 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -457.157635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.157635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.157635 (E_RNA) where: Base-Base interactions energy: -271.840 where: short stacking energy: -142.349 Base-Backbone interact. energy: 2.136 local terms energy: -187.453586 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -433.027488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.027488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.027488 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -120.816 Base-Backbone interact. energy: 0.345 local terms energy: -170.158785 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -16.854 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -389.087720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087720 (E_RNA) where: Base-Base interactions energy: -229.502 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.712 local terms energy: -158.873433 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -894.849366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.849366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.849366 (E_RNA) where: Base-Base interactions energy: -635.337 where: short stacking energy: -269.428 Base-Backbone interact. energy: 0.407 local terms energy: -259.919052 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -73.223 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: 347 Temperature: 0.950000 Total energy: -838.057060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.057060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.057060 (E_RNA) where: Base-Base interactions energy: -582.883 where: short stacking energy: -231.534 Base-Backbone interact. energy: -2.586 local terms energy: -252.587535 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -805.303592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.303592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.303592 (E_RNA) where: Base-Base interactions energy: -556.772 where: short stacking energy: -238.061 Base-Backbone interact. energy: -2.008 local terms energy: -246.523665 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -747.375506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.375506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.375506 (E_RNA) where: Base-Base interactions energy: -515.988 where: short stacking energy: -228.577 Base-Backbone interact. energy: -0.067 local terms energy: -231.320744 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -625.591001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.591001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.591001 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -188.089 Base-Backbone interact. energy: -0.719 local terms energy: -222.606871 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -50.512 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: 347 Temperature: 1.150000 Total energy: -638.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.652059 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -178.099 Base-Backbone interact. energy: 3.597 local terms energy: -223.155556 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -45.688 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: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -502.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702757 (E_RNA) where: Base-Base interactions energy: -330.252 where: short stacking energy: -157.496 Base-Backbone interact. energy: -1.801 local terms energy: -170.650008 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -31.187 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -448.820774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.820774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.820774 (E_RNA) where: Base-Base interactions energy: -262.015 where: short stacking energy: -136.247 Base-Backbone interact. energy: -1.873 local terms energy: -184.932280 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -31.439 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -430.280382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.280382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280382 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -107.588 Base-Backbone interact. energy: -1.339 local terms energy: -176.744349 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -434.403641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.403641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.403641 (E_RNA) where: Base-Base interactions energy: -279.170 where: short stacking energy: -125.526 Base-Backbone interact. energy: 3.347 local terms energy: -158.580883 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -17.765 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -899.774363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.774363 (E_RNA) where: Base-Base interactions energy: -614.154 where: short stacking energy: -258.781 Base-Backbone interact. energy: -2.541 local terms energy: -283.080094 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -80.909 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -834.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.872510 (E_RNA) where: Base-Base interactions energy: -597.041 where: short stacking energy: -242.272 Base-Backbone interact. energy: 1.675 local terms energy: -239.506736 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -809.913557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.913557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.913557 (E_RNA) where: Base-Base interactions energy: -563.197 where: short stacking energy: -250.603 Base-Backbone interact. energy: -2.073 local terms energy: -244.643345 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -70.727 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -737.254766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.254766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.254766 (E_RNA) where: Base-Base interactions energy: -510.293 where: short stacking energy: -210.677 Base-Backbone interact. energy: -0.619 local terms energy: -226.343124 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -58.945 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: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -652.753049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.753049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.753049 (E_RNA) where: Base-Base interactions energy: -445.626 where: short stacking energy: -180.455 Base-Backbone interact. energy: 0.219 local terms energy: -207.346287 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -36.974 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -577.029103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029103 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.665 local terms energy: -193.714789 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -37.527 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -539.479624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.479624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479624 (E_RNA) where: Base-Base interactions energy: -344.265 where: short stacking energy: -161.710 Base-Backbone interact. energy: -1.558 local terms energy: -193.655901 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -453.929044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.929044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.929044 (E_RNA) where: Base-Base interactions energy: -283.079 where: short stacking energy: -124.595 Base-Backbone interact. energy: 0.157 local terms energy: -171.006187 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -434.268926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.268926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.268926 (E_RNA) where: Base-Base interactions energy: -277.395 where: short stacking energy: -127.904 Base-Backbone interact. energy: 3.095 local terms energy: -159.969592 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -407.585702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.585702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.585702 (E_RNA) where: Base-Base interactions energy: -245.656 where: short stacking energy: -116.334 Base-Backbone interact. energy: -1.478 local terms energy: -160.451630 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -20.633 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -874.889602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.889602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.889602 (E_RNA) where: Base-Base interactions energy: -607.034 where: short stacking energy: -259.517 Base-Backbone interact. energy: -0.438 local terms energy: -267.417743 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -77.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -833.873156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.873156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.873156 (E_RNA) where: Base-Base interactions energy: -590.378 where: short stacking energy: -237.273 Base-Backbone interact. energy: 0.280 local terms energy: -243.775175 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -792.883408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.883408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.883408 (E_RNA) where: Base-Base interactions energy: -540.204 where: short stacking energy: -237.701 Base-Backbone interact. energy: 1.218 local terms energy: -253.897125 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -749.856396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.856396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.856396 (E_RNA) where: Base-Base interactions energy: -516.061 where: short stacking energy: -230.580 Base-Backbone interact. energy: -0.261 local terms energy: -233.534954 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -716.287796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.287796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.287796 (E_RNA) where: Base-Base interactions energy: -498.782 where: short stacking energy: -207.931 Base-Backbone interact. energy: -0.546 local terms energy: -216.960122 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -555.883899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.883899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883899 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -164.736 Base-Backbone interact. energy: -1.431 local terms energy: -181.770526 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -42.234 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -573.824484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824484 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -180.419 Base-Backbone interact. energy: -1.723 local terms energy: -193.493813 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -476.628993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.628993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.628993 (E_RNA) where: Base-Base interactions energy: -290.612 where: short stacking energy: -142.237 Base-Backbone interact. energy: -1.138 local terms energy: -184.879156 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -465.743440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.743440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.743440 (E_RNA) where: Base-Base interactions energy: -303.592 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.906 local terms energy: -161.244850 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -34.760 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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -426.680667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.680667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680667 (E_RNA) where: Base-Base interactions energy: -247.712 where: short stacking energy: -121.592 Base-Backbone interact. energy: -1.415 local terms energy: -177.553427 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -18.619 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -857.145589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.145589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.145589 (E_RNA) where: Base-Base interactions energy: -602.142 where: short stacking energy: -235.875 Base-Backbone interact. energy: 0.713 local terms energy: -255.717333 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -882.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.130461 (E_RNA) where: Base-Base interactions energy: -614.713 where: short stacking energy: -258.155 Base-Backbone interact. energy: -0.530 local terms energy: -266.887112 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -79.159 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: 350 Temperature: 1.000000 Total energy: -824.120104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.120104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.120104 (E_RNA) where: Base-Base interactions energy: -573.607 where: short stacking energy: -250.268 Base-Backbone interact. energy: -0.930 local terms energy: -249.583542 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -67.750 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: 350 Temperature: 1.050000 Total energy: -784.951091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.951091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.951091 (E_RNA) where: Base-Base interactions energy: -554.375 where: short stacking energy: -247.612 Base-Backbone interact. energy: -0.727 local terms energy: -229.849492 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -58.827 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -689.748677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.748677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.748677 (E_RNA) where: Base-Base interactions energy: -479.111 where: short stacking energy: -215.376 Base-Backbone interact. energy: -0.852 local terms energy: -209.786014 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -531.243824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.243824 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -162.906 Base-Backbone interact. energy: -1.565 local terms energy: -208.801768 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -573.081945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.081945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081945 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.858 local terms energy: -191.586566 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -452.374152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.374152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.374152 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -140.936 Base-Backbone interact. energy: -1.619 local terms energy: -170.211866 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -29.637 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -497.863725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.863725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.863725 (E_RNA) where: Base-Base interactions energy: -329.943 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.668 local terms energy: -167.253117 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -19.840 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -422.447563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.447563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.447563 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -125.118 Base-Backbone interact. energy: -1.781 local terms energy: -171.799864 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -22.705 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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -856.001919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.001919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.001919 (E_RNA) where: Base-Base interactions energy: -605.018 where: short stacking energy: -235.860 Base-Backbone interact. energy: -1.117 local terms energy: -249.866747 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -861.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.302906 (E_RNA) where: Base-Base interactions energy: -605.738 where: short stacking energy: -247.537 Base-Backbone interact. energy: -2.917 local terms energy: -252.647929 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -67.345 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -816.561364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.561364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.561364 (E_RNA) where: Base-Base interactions energy: -575.596 where: short stacking energy: -248.116 Base-Backbone interact. energy: -1.862 local terms energy: -239.102706 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -75.651 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -779.792764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.792764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.792764 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -242.083 Base-Backbone interact. energy: 0.542 local terms energy: -244.609260 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -687.258463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.258463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.258463 (E_RNA) where: Base-Base interactions energy: -477.375 where: short stacking energy: -210.481 Base-Backbone interact. energy: -0.769 local terms energy: -209.113698 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -618.622002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.622002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.622002 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -182.897 Base-Backbone interact. energy: 1.540 local terms energy: -205.741465 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -514.047877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.047877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047877 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -154.951 Base-Backbone interact. energy: -1.114 local terms energy: -194.352626 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -533.349899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.349899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.349899 (E_RNA) where: Base-Base interactions energy: -365.616 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.838 local terms energy: -166.896324 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -474.861286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.861286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.861286 (E_RNA) where: Base-Base interactions energy: -294.046 where: short stacking energy: -128.507 Base-Backbone interact. energy: -1.603 local terms energy: -179.212933 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -417.137235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.137235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.137235 (E_RNA) where: Base-Base interactions energy: -255.472 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.965 local terms energy: -160.700242 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -22.444 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -895.647369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.647369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.647369 (E_RNA) where: Base-Base interactions energy: -629.928 where: short stacking energy: -259.638 Base-Backbone interact. energy: -2.669 local terms energy: -263.050421 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -75.827 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -835.796771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.796771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.796771 (E_RNA) where: Base-Base interactions energy: -574.469 where: short stacking energy: -222.056 Base-Backbone interact. energy: -0.457 local terms energy: -260.870832 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -63.501 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: 352 Temperature: 1.000000 Total energy: -807.993911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.993911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.993911 (E_RNA) where: Base-Base interactions energy: -559.566 where: short stacking energy: -251.317 Base-Backbone interact. energy: -0.489 local terms energy: -247.939038 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -782.853676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.853676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.853676 (E_RNA) where: Base-Base interactions energy: -538.426 where: short stacking energy: -232.033 Base-Backbone interact. energy: -1.461 local terms energy: -242.966353 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -693.405351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.405351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.405351 (E_RNA) where: Base-Base interactions energy: -484.219 where: short stacking energy: -218.240 Base-Backbone interact. energy: -0.012 local terms energy: -209.174637 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -49.756 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -626.429567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.429567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.429567 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.451 local terms energy: -213.816167 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -539.831412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.831412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831412 (E_RNA) where: Base-Base interactions energy: -356.742 where: short stacking energy: -167.471 Base-Backbone interact. energy: -1.151 local terms energy: -181.938304 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -530.482645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.482645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.482645 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.865 local terms energy: -178.552710 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -459.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.892581 (E_RNA) where: Base-Base interactions energy: -287.134 where: short stacking energy: -134.947 Base-Backbone interact. energy: 4.602 local terms energy: -177.360997 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -28.224 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -433.514436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.514436 (E_RNA) where: Base-Base interactions energy: -271.983 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.260 local terms energy: -161.271801 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -895.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.092811 (E_RNA) where: Base-Base interactions energy: -620.097 where: short stacking energy: -260.140 Base-Backbone interact. energy: -2.007 local terms energy: -272.988592 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -77.789 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -811.468242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.468242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.468242 (E_RNA) where: Base-Base interactions energy: -561.489 where: short stacking energy: -245.251 Base-Backbone interact. energy: -1.545 local terms energy: -248.433910 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -813.593691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.593691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.593691 (E_RNA) where: Base-Base interactions energy: -577.776 where: short stacking energy: -214.581 Base-Backbone interact. energy: -0.520 local terms energy: -235.297936 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -753.359522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.359522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.359522 (E_RNA) where: Base-Base interactions energy: -521.945 where: short stacking energy: -224.676 Base-Backbone interact. energy: -0.544 local terms energy: -230.870162 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -63.376 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: 353 Temperature: 1.100000 Total energy: -746.350319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.350319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.350319 (E_RNA) where: Base-Base interactions energy: -508.787 where: short stacking energy: -216.933 Base-Backbone interact. energy: -0.910 local terms energy: -236.652921 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -647.940848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.940848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.940848 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -189.657 Base-Backbone interact. energy: 0.628 local terms energy: -207.908666 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -503.160430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160430 (E_RNA) where: Base-Base interactions energy: -322.127 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.411 local terms energy: -180.622590 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -30.135 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: 353 Temperature: 1.250000 Total energy: -542.907060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.907060 (E_RNA) where: Base-Base interactions energy: -368.987 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.817 local terms energy: -173.102275 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -16.120 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -440.850980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.850980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850980 (E_RNA) where: Base-Base interactions energy: -284.191 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.671 local terms energy: -155.988184 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -419.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.577080 (E_RNA) where: Base-Base interactions energy: -252.058 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.406 local terms energy: -167.113535 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -17.316 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -884.366767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.366767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.366767 (E_RNA) where: Base-Base interactions energy: -637.466 where: short stacking energy: -261.210 Base-Backbone interact. energy: -1.307 local terms energy: -245.594489 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -824.120886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.120886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.120886 (E_RNA) where: Base-Base interactions energy: -566.897 where: short stacking energy: -238.051 Base-Backbone interact. energy: -0.483 local terms energy: -256.740564 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -804.909012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.909012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.909012 (E_RNA) where: Base-Base interactions energy: -545.162 where: short stacking energy: -244.246 Base-Backbone interact. energy: -0.996 local terms energy: -258.750968 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -791.188193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.188193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.188193 (E_RNA) where: Base-Base interactions energy: -545.286 where: short stacking energy: -239.447 Base-Backbone interact. energy: 0.716 local terms energy: -246.618508 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -68.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -738.915433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.915433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.915433 (E_RNA) where: Base-Base interactions energy: -492.971 where: short stacking energy: -218.163 Base-Backbone interact. energy: -0.394 local terms energy: -245.550012 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -608.619120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619120 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -196.065 Base-Backbone interact. energy: -1.575 local terms energy: -191.861136 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -568.653075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653075 (E_RNA) where: Base-Base interactions energy: -360.357 where: short stacking energy: -164.454 Base-Backbone interact. energy: 0.368 local terms energy: -208.664328 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -483.772308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.772308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.772308 (E_RNA) where: Base-Base interactions energy: -303.843 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.074 local terms energy: -179.855322 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -43.993 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: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -476.313894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.313894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.313894 (E_RNA) where: Base-Base interactions energy: -302.420 where: short stacking energy: -143.738 Base-Backbone interact. energy: -2.150 local terms energy: -171.744048 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -28.333 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -435.680476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.680476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.680476 (E_RNA) where: Base-Base interactions energy: -286.482 where: short stacking energy: -148.380 Base-Backbone interact. energy: 0.239 local terms energy: -149.437273 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -888.854653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.854653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.854653 (E_RNA) where: Base-Base interactions energy: -618.339 where: short stacking energy: -267.509 Base-Backbone interact. energy: -1.391 local terms energy: -269.124783 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -819.266416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.266416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.266416 (E_RNA) where: Base-Base interactions energy: -582.442 where: short stacking energy: -254.176 Base-Backbone interact. energy: -0.195 local terms energy: -236.629339 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -799.721931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.721931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.721931 (E_RNA) where: Base-Base interactions energy: -549.244 where: short stacking energy: -252.776 Base-Backbone interact. energy: -0.713 local terms energy: -249.765016 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -68.442 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -797.293844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.293844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.293844 (E_RNA) where: Base-Base interactions energy: -554.013 where: short stacking energy: -240.925 Base-Backbone interact. energy: -0.145 local terms energy: -243.135363 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -727.580376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.580376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.580376 (E_RNA) where: Base-Base interactions energy: -501.354 where: short stacking energy: -223.168 Base-Backbone interact. energy: -1.390 local terms energy: -224.836511 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -603.858436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858436 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -185.267 Base-Backbone interact. energy: -0.634 local terms energy: -199.693083 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -43.268 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -564.432330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432330 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -177.085 Base-Backbone interact. energy: -2.259 local terms energy: -184.281248 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -487.554499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.554499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.554499 (E_RNA) where: Base-Base interactions energy: -303.448 where: short stacking energy: -139.417 Base-Backbone interact. energy: -1.239 local terms energy: -182.866936 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -31.188 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -450.172972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.172972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.172972 (E_RNA) where: Base-Base interactions energy: -274.085 where: short stacking energy: -140.596 Base-Backbone interact. energy: -1.053 local terms energy: -175.035544 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -428.850606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.850606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.850606 (E_RNA) where: Base-Base interactions energy: -269.150 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.597 local terms energy: -159.103396 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -19.439 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -887.111140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.111140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.111140 (E_RNA) where: Base-Base interactions energy: -619.965 where: short stacking energy: -248.001 Base-Backbone interact. energy: -0.687 local terms energy: -266.458581 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -801.068818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.068818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.068818 (E_RNA) where: Base-Base interactions energy: -544.329 where: short stacking energy: -246.207 Base-Backbone interact. energy: -2.215 local terms energy: -254.524602 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -825.141553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.141553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.141553 (E_RNA) where: Base-Base interactions energy: -571.368 where: short stacking energy: -246.708 Base-Backbone interact. energy: -0.860 local terms energy: -252.913642 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -773.839681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.839681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.839681 (E_RNA) where: Base-Base interactions energy: -525.438 where: short stacking energy: -230.780 Base-Backbone interact. energy: -0.393 local terms energy: -248.009395 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -736.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.176222 (E_RNA) where: Base-Base interactions energy: -507.619 where: short stacking energy: -231.004 Base-Backbone interact. energy: -1.023 local terms energy: -227.534087 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -622.821178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.821178 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -197.564 Base-Backbone interact. energy: -1.492 local terms energy: -225.924238 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -570.044030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.044030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.044030 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -182.693 Base-Backbone interact. energy: -0.017 local terms energy: -173.610780 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -461.763683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.763683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.763683 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.192 local terms energy: -154.376139 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -452.697368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.697368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.697368 (E_RNA) where: Base-Base interactions energy: -292.360 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.252 local terms energy: -160.085682 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -13.477 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -406.909295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.909295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.909295 (E_RNA) where: Base-Base interactions energy: -243.991 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.075 local terms energy: -162.843282 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -15.869 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -874.484878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.484878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.484878 (E_RNA) where: Base-Base interactions energy: -616.390 where: short stacking energy: -256.332 Base-Backbone interact. energy: 0.573 local terms energy: -258.668014 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -71.159 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -812.291295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.291295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.291295 (E_RNA) where: Base-Base interactions energy: -566.187 where: short stacking energy: -236.813 Base-Backbone interact. energy: 2.610 local terms energy: -248.714376 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -67.941 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -776.964320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.964320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.964320 (E_RNA) where: Base-Base interactions energy: -535.744 where: short stacking energy: -238.498 Base-Backbone interact. energy: -0.885 local terms energy: -240.335879 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -757.796491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.796491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.796491 (E_RNA) where: Base-Base interactions energy: -514.005 where: short stacking energy: -225.970 Base-Backbone interact. energy: -0.850 local terms energy: -242.941881 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -723.058711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.058711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.058711 (E_RNA) where: Base-Base interactions energy: -500.900 where: short stacking energy: -217.094 Base-Backbone interact. energy: -2.075 local terms energy: -220.084295 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -599.673648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673648 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -174.784 Base-Backbone interact. energy: 0.302 local terms energy: -184.658687 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -44.591 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -567.591486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591486 (E_RNA) where: Base-Base interactions energy: -382.212 where: short stacking energy: -168.306 Base-Backbone interact. energy: -1.322 local terms energy: -184.057493 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -479.211805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.211805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.211805 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -146.876 Base-Backbone interact. energy: 0.964 local terms energy: -180.038570 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -444.380504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.380504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380504 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -132.926 Base-Backbone interact. energy: -1.238 local terms energy: -152.522546 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -405.033565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.033565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.033565 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.910 local terms energy: -151.221611 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -877.368995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.368995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.368995 (E_RNA) where: Base-Base interactions energy: -606.796 where: short stacking energy: -253.800 Base-Backbone interact. energy: -2.187 local terms energy: -268.386007 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -73.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -818.442508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.442508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.442508 (E_RNA) where: Base-Base interactions energy: -567.079 where: short stacking energy: -241.028 Base-Backbone interact. energy: -1.643 local terms energy: -249.720278 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -73.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -783.480354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.480354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.480354 (E_RNA) where: Base-Base interactions energy: -547.196 where: short stacking energy: -255.418 Base-Backbone interact. energy: 1.426 local terms energy: -237.710371 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -65.727 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -780.034560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.034560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.034560 (E_RNA) where: Base-Base interactions energy: -535.387 where: short stacking energy: -234.409 Base-Backbone interact. energy: -1.162 local terms energy: -243.484816 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -65.425 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -702.250904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.250904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.250904 (E_RNA) where: Base-Base interactions energy: -482.666 where: short stacking energy: -225.005 Base-Backbone interact. energy: -1.295 local terms energy: -218.289798 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -562.702033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702033 (E_RNA) where: Base-Base interactions energy: -366.546 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.592 local terms energy: -195.564330 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -587.032086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.032086 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.752 local terms energy: -210.031775 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -452.675460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.675460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.675460 (E_RNA) where: Base-Base interactions energy: -278.272 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.720 local terms energy: -173.682893 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -447.286824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.286824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.286824 (E_RNA) where: Base-Base interactions energy: -280.646 where: short stacking energy: -135.087 Base-Backbone interact. energy: 0.541 local terms energy: -167.181759 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -27.616 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -405.865400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.865400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.865400 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -116.867 Base-Backbone interact. energy: 0.765 local terms energy: -162.849904 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -874.582639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.582639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.582639 (E_RNA) where: Base-Base interactions energy: -606.154 where: short stacking energy: -257.106 Base-Backbone interact. energy: -0.171 local terms energy: -268.257172 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -71.639 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -833.354495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.354495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.354495 (E_RNA) where: Base-Base interactions energy: -576.950 where: short stacking energy: -230.684 Base-Backbone interact. energy: -1.021 local terms energy: -255.383354 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -67.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -768.445770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.445770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.445770 (E_RNA) where: Base-Base interactions energy: -534.184 where: short stacking energy: -217.491 Base-Backbone interact. energy: -2.261 local terms energy: -232.000968 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -754.369267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.369267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.369267 (E_RNA) where: Base-Base interactions energy: -514.168 where: short stacking energy: -229.523 Base-Backbone interact. energy: 2.312 local terms energy: -242.513965 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -720.449344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.449344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.449344 (E_RNA) where: Base-Base interactions energy: -497.153 where: short stacking energy: -225.263 Base-Backbone interact. energy: -0.058 local terms energy: -223.238143 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -595.375452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.375452 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -176.485 Base-Backbone interact. energy: -0.443 local terms energy: -205.452158 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -41.288 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -566.292029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292029 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -169.935 Base-Backbone interact. energy: -1.608 local terms energy: -193.950727 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -456.323469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.323469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.323469 (E_RNA) where: Base-Base interactions energy: -302.205 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.196 local terms energy: -153.922368 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -456.518355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.518355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.518355 (E_RNA) where: Base-Base interactions energy: -283.452 where: short stacking energy: -120.623 Base-Backbone interact. energy: 0.710 local terms energy: -173.775857 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -394.813438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.813438 (E_RNA) where: Base-Base interactions energy: -241.195 where: short stacking energy: -106.347 Base-Backbone interact. energy: -1.096 local terms energy: -152.522021 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -852.831747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.831747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.831747 (E_RNA) where: Base-Base interactions energy: -595.825 where: short stacking energy: -249.740 Base-Backbone interact. energy: -1.212 local terms energy: -255.794136 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -70.696 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -842.562840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.562840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.562840 (E_RNA) where: Base-Base interactions energy: -594.310 where: short stacking energy: -253.186 Base-Backbone interact. energy: -1.665 local terms energy: -246.587904 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -782.116506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.116506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.116506 (E_RNA) where: Base-Base interactions energy: -546.498 where: short stacking energy: -230.709 Base-Backbone interact. energy: -1.112 local terms energy: -234.506571 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -65.117 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -744.778128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.778128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.778128 (E_RNA) where: Base-Base interactions energy: -516.969 where: short stacking energy: -221.652 Base-Backbone interact. energy: -1.069 local terms energy: -226.740318 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -59.693 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -753.830843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.830843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.830843 (E_RNA) where: Base-Base interactions energy: -515.559 where: short stacking energy: -225.583 Base-Backbone interact. energy: -0.818 local terms energy: -237.454317 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -587.425144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425144 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.479 local terms energy: -201.268827 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.260734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260734 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.269 local terms energy: -199.948295 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -492.723569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.723569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723569 (E_RNA) where: Base-Base interactions energy: -308.108 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.385 local terms energy: -184.230568 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -35.213 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -412.066587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.066587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.066587 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -138.113 Base-Backbone interact. energy: 0.267 local terms energy: -162.992655 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -26.104 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -427.496719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.496719 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -114.402 Base-Backbone interact. energy: -1.409 local terms energy: -167.276704 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -856.736571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.736571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.736571 (E_RNA) where: Base-Base interactions energy: -593.278 where: short stacking energy: -248.815 Base-Backbone interact. energy: -1.769 local terms energy: -261.689436 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -865.256047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.256047 (E_RNA) where: Base-Base interactions energy: -601.705 where: short stacking energy: -249.757 Base-Backbone interact. energy: -2.219 local terms energy: -261.332561 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -801.237383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.237383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.237383 (E_RNA) where: Base-Base interactions energy: -544.525 where: short stacking energy: -240.709 Base-Backbone interact. energy: -1.464 local terms energy: -255.248821 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -765.916265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.916265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.916265 (E_RNA) where: Base-Base interactions energy: -531.512 where: short stacking energy: -243.374 Base-Backbone interact. energy: -1.222 local terms energy: -233.181658 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -66.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -766.239581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.239581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.239581 (E_RNA) where: Base-Base interactions energy: -525.260 where: short stacking energy: -232.799 Base-Backbone interact. energy: -0.038 local terms energy: -240.942194 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -616.866993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.866993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.866993 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -184.924 Base-Backbone interact. energy: -0.351 local terms energy: -211.293684 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -53.512 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -571.039673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.039673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.039673 (E_RNA) where: Base-Base interactions energy: -381.677 where: short stacking energy: -164.781 Base-Backbone interact. energy: 0.438 local terms energy: -189.800502 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -502.275120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275120 (E_RNA) where: Base-Base interactions energy: -315.582 where: short stacking energy: -160.807 Base-Backbone interact. energy: 1.401 local terms energy: -188.093686 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -438.314118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.314118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.314118 (E_RNA) where: Base-Base interactions energy: -267.989 where: short stacking energy: -143.381 Base-Backbone interact. energy: 0.327 local terms energy: -170.651472 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -406.047444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.047444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.047444 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -112.840 Base-Backbone interact. energy: 1.265 local terms energy: -154.548096 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -879.633595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.633595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.633595 (E_RNA) where: Base-Base interactions energy: -604.090 where: short stacking energy: -266.197 Base-Backbone interact. energy: -1.790 local terms energy: -273.754241 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -74.748 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -845.332517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.332517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.332517 (E_RNA) where: Base-Base interactions energy: -587.362 where: short stacking energy: -249.609 Base-Backbone interact. energy: 0.396 local terms energy: -258.366379 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -792.248738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.248738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.248738 (E_RNA) where: Base-Base interactions energy: -547.092 where: short stacking energy: -240.117 Base-Backbone interact. energy: -1.373 local terms energy: -243.783087 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -64.589 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -749.231908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.231908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.231908 (E_RNA) where: Base-Base interactions energy: -519.827 where: short stacking energy: -220.676 Base-Backbone interact. energy: -0.557 local terms energy: -228.848165 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -746.192292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.192292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.192292 (E_RNA) where: Base-Base interactions energy: -520.791 where: short stacking energy: -214.577 Base-Backbone interact. energy: -0.287 local terms energy: -225.115122 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -605.645979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.645979 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -182.272 Base-Backbone interact. energy: 0.045 local terms energy: -225.102907 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -50.662 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -506.665989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665989 (E_RNA) where: Base-Base interactions energy: -317.900 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.068 local terms energy: -188.697792 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -535.707205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707205 (E_RNA) where: Base-Base interactions energy: -344.724 where: short stacking energy: -157.308 Base-Backbone interact. energy: 1.304 local terms energy: -192.286993 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -38.962 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: 362 Temperature: 1.300000 Total energy: -413.009508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.009508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.009508 (E_RNA) where: Base-Base interactions energy: -250.080 where: short stacking energy: -110.802 Base-Backbone interact. energy: -1.234 local terms energy: -161.694874 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -13.746 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -415.016846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.016846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.016846 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -128.651 Base-Backbone interact. energy: 0.488 local terms energy: -138.968936 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -890.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.401436 (E_RNA) where: Base-Base interactions energy: -609.797 where: short stacking energy: -249.064 Base-Backbone interact. energy: -1.768 local terms energy: -278.837039 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -77.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -840.459485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.459485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.459485 (E_RNA) where: Base-Base interactions energy: -578.752 where: short stacking energy: -235.323 Base-Backbone interact. energy: -1.199 local terms energy: -260.507900 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -73.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -780.227508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.227508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.227508 (E_RNA) where: Base-Base interactions energy: -536.945 where: short stacking energy: -235.066 Base-Backbone interact. energy: -0.260 local terms energy: -243.021933 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -768.649577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.649577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.649577 (E_RNA) where: Base-Base interactions energy: -531.798 where: short stacking energy: -246.244 Base-Backbone interact. energy: 0.992 local terms energy: -237.844423 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -67.221 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: 363 Temperature: 1.100000 Total energy: -749.128770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.128770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.128770 (E_RNA) where: Base-Base interactions energy: -510.625 where: short stacking energy: -219.682 Base-Backbone interact. energy: 0.268 local terms energy: -238.771494 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -618.780380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.780380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.780380 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -185.307 Base-Backbone interact. energy: -1.393 local terms energy: -203.863366 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -494.913003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.913003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913003 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.499 local terms energy: -165.510584 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -24.216 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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -549.615640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.615640 (E_RNA) where: Base-Base interactions energy: -362.718 where: short stacking energy: -156.221 Base-Backbone interact. energy: 0.125 local terms energy: -187.022785 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -428.602689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.602689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.602689 (E_RNA) where: Base-Base interactions energy: -273.695 where: short stacking energy: -130.040 Base-Backbone interact. energy: 0.465 local terms energy: -155.372758 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -22.050 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -416.698504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.698504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.698504 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -136.297 Base-Backbone interact. energy: -1.694 local terms energy: -159.586069 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -884.129982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.129982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.129982 (E_RNA) where: Base-Base interactions energy: -631.385 where: short stacking energy: -257.506 Base-Backbone interact. energy: 1.798 local terms energy: -254.543461 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -843.335108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.335108 (E_RNA) where: Base-Base interactions energy: -581.280 where: short stacking energy: -248.398 Base-Backbone interact. energy: -0.693 local terms energy: -261.361793 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -71.787 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: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -805.333168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.333168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.333168 (E_RNA) where: Base-Base interactions energy: -542.602 where: short stacking energy: -241.504 Base-Backbone interact. energy: -0.997 local terms energy: -261.733887 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -746.479910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.479910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.479910 (E_RNA) where: Base-Base interactions energy: -504.220 where: short stacking energy: -218.243 Base-Backbone interact. energy: -0.071 local terms energy: -242.188324 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -750.665776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.665776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.665776 (E_RNA) where: Base-Base interactions energy: -510.483 where: short stacking energy: -229.334 Base-Backbone interact. energy: -0.404 local terms energy: -239.778627 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -61.876 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: 364 Temperature: 1.150000 Total energy: -608.786158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.786158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.786158 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.832 local terms energy: -183.904928 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -544.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996367 (E_RNA) where: Base-Base interactions energy: -346.954 where: short stacking energy: -157.717 Base-Backbone interact. energy: -1.201 local terms energy: -196.841538 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -472.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.041899 (E_RNA) where: Base-Base interactions energy: -301.614 where: short stacking energy: -136.629 Base-Backbone interact. energy: 0.924 local terms energy: -171.352091 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -32.523 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -443.879551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.879551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.879551 (E_RNA) where: Base-Base interactions energy: -272.345 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.408 local terms energy: -171.127440 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.958 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -416.422327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.422327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.422327 (E_RNA) where: Base-Base interactions energy: -255.926 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.431 local terms energy: -160.065157 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -872.282357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.282357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.282357 (E_RNA) where: Base-Base interactions energy: -613.757 where: short stacking energy: -248.779 Base-Backbone interact. energy: -2.271 local terms energy: -256.254314 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -76.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -824.692611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.692611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.692611 (E_RNA) where: Base-Base interactions energy: -565.236 where: short stacking energy: -239.939 Base-Backbone interact. energy: -0.691 local terms energy: -258.766004 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -781.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.353401 (E_RNA) where: Base-Base interactions energy: -538.808 where: short stacking energy: -246.728 Base-Backbone interact. energy: 0.696 local terms energy: -243.241209 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -777.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.837239 (E_RNA) where: Base-Base interactions energy: -518.378 where: short stacking energy: -231.744 Base-Backbone interact. energy: -1.504 local terms energy: -257.955895 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -751.579543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.579543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.579543 (E_RNA) where: Base-Base interactions energy: -509.617 where: short stacking energy: -220.443 Base-Backbone interact. energy: -1.242 local terms energy: -240.719861 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -629.116726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.116726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.116726 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -182.926 Base-Backbone interact. energy: -0.845 local terms energy: -205.603972 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -544.410307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410307 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.424 local terms energy: -178.357495 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -525.979061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979061 (E_RNA) where: Base-Base interactions energy: -347.766 where: short stacking energy: -173.571 Base-Backbone interact. energy: 2.877 local terms energy: -181.089371 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -35.672 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -477.469914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.469914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469914 (E_RNA) where: Base-Base interactions energy: -305.858 where: short stacking energy: -134.462 Base-Backbone interact. energy: -1.266 local terms energy: -170.345537 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -425.068925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.068925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.068925 (E_RNA) where: Base-Base interactions energy: -249.128 where: short stacking energy: -122.401 Base-Backbone interact. energy: -2.346 local terms energy: -173.595540 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -13.713 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -882.593808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.593808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.593808 (E_RNA) where: Base-Base interactions energy: -633.091 where: short stacking energy: -267.121 Base-Backbone interact. energy: -0.991 local terms energy: -248.512244 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -69.536 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -831.987789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.987789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.987789 (E_RNA) where: Base-Base interactions energy: -569.768 where: short stacking energy: -244.978 Base-Backbone interact. energy: -1.489 local terms energy: -260.731046 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -808.827984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.827984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.827984 (E_RNA) where: Base-Base interactions energy: -548.705 where: short stacking energy: -248.373 Base-Backbone interact. energy: -1.372 local terms energy: -258.751474 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -69.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -803.621671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.621671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.621671 (E_RNA) where: Base-Base interactions energy: -545.550 where: short stacking energy: -246.359 Base-Backbone interact. energy: 0.973 local terms energy: -259.044443 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -730.992164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.992164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.992164 (E_RNA) where: Base-Base interactions energy: -496.822 where: short stacking energy: -208.316 Base-Backbone interact. energy: -0.762 local terms energy: -233.408623 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -58.221 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -647.251694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.251694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.251694 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -195.812 Base-Backbone interact. energy: -0.628 local terms energy: -209.471392 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -612.530870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.530870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.530870 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -194.149 Base-Backbone interact. energy: 0.153 local terms energy: -185.877001 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -492.751589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.751589 (E_RNA) where: Base-Base interactions energy: -309.003 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.202 local terms energy: -183.546423 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -462.818433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.818433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.818433 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -126.256 Base-Backbone interact. energy: -0.265 local terms energy: -162.583381 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -427.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.553678 (E_RNA) where: Base-Base interactions energy: -267.103 where: short stacking energy: -132.501 Base-Backbone interact. energy: -0.203 local terms energy: -160.247557 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -897.169736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.169736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.169736 (E_RNA) where: Base-Base interactions energy: -633.596 where: short stacking energy: -255.354 Base-Backbone interact. energy: -0.929 local terms energy: -262.644626 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -820.925750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.925750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.925750 (E_RNA) where: Base-Base interactions energy: -570.926 where: short stacking energy: -251.108 Base-Backbone interact. energy: 2.102 local terms energy: -252.100998 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -68.054 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: 367 Temperature: 1.000000 Total energy: -810.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.952488 (E_RNA) where: Base-Base interactions energy: -570.959 where: short stacking energy: -238.200 Base-Backbone interact. energy: -1.072 local terms energy: -238.921864 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -72.699 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -751.723963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.723963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.723963 (E_RNA) where: Base-Base interactions energy: -512.724 where: short stacking energy: -214.506 Base-Backbone interact. energy: -0.659 local terms energy: -238.340292 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -751.447660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.447660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.447660 (E_RNA) where: Base-Base interactions energy: -517.559 where: short stacking energy: -228.198 Base-Backbone interact. energy: -1.294 local terms energy: -232.594747 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -62.183 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: 367 Temperature: 1.150000 Total energy: -637.034873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.034873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.034873 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -191.919 Base-Backbone interact. energy: -1.262 local terms energy: -206.390412 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.405 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -588.305061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305061 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -149.532 Base-Backbone interact. energy: -1.228 local terms energy: -202.493565 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -479.818088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.818088 (E_RNA) where: Base-Base interactions energy: -295.527 where: short stacking energy: -147.147 Base-Backbone interact. energy: 2.375 local terms energy: -186.666039 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -470.880727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.880727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.880727 (E_RNA) where: Base-Base interactions energy: -296.776 where: short stacking energy: -144.990 Base-Backbone interact. energy: 1.648 local terms energy: -175.752384 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -426.118535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.118535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.118535 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -134.968 Base-Backbone interact. energy: -0.974 local terms energy: -176.448400 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -25.924 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -889.740109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.740109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.740109 (E_RNA) where: Base-Base interactions energy: -608.193 where: short stacking energy: -256.528 Base-Backbone interact. energy: -3.406 local terms energy: -278.141256 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -804.490361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.490361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.490361 (E_RNA) where: Base-Base interactions energy: -560.815 where: short stacking energy: -236.037 Base-Backbone interact. energy: -0.865 local terms energy: -242.810446 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -815.504951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.504951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.504951 (E_RNA) where: Base-Base interactions energy: -577.532 where: short stacking energy: -253.852 Base-Backbone interact. energy: -1.398 local terms energy: -236.574562 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -68.756 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -761.996408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.996408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.996408 (E_RNA) where: Base-Base interactions energy: -524.048 where: short stacking energy: -240.334 Base-Backbone interact. energy: -0.181 local terms energy: -237.766746 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -755.537567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.537567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.537567 (E_RNA) where: Base-Base interactions energy: -516.550 where: short stacking energy: -238.570 Base-Backbone interact. energy: -1.052 local terms energy: -237.935030 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -65.925 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: 368 Temperature: 1.150000 Total energy: -612.677617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.677617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677617 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -175.236 Base-Backbone interact. energy: -2.253 local terms energy: -196.709678 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -36.456 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -589.632242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632242 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -187.127 Base-Backbone interact. energy: 0.712 local terms energy: -199.253429 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -465.769081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.769081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.769081 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -147.322 Base-Backbone interact. energy: -1.395 local terms energy: -159.218357 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -479.078112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.078112 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -138.334 Base-Backbone interact. energy: -1.326 local terms energy: -166.961251 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -35.947 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -427.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.157303 (E_RNA) where: Base-Base interactions energy: -268.039 where: short stacking energy: -122.898 Base-Backbone interact. energy: -2.433 local terms energy: -156.685671 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -14.005 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: 369 Temperature: 0.900000 Total energy: -906.862276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.862276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.862276 (E_RNA) where: Base-Base interactions energy: -627.082 where: short stacking energy: -261.647 Base-Backbone interact. energy: -1.096 local terms energy: -278.684238 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -76.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -837.720913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.720913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.720913 (E_RNA) where: Base-Base interactions energy: -577.965 where: short stacking energy: -242.766 Base-Backbone interact. energy: -1.400 local terms energy: -258.356296 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -66.942 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -798.499161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.499161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.499161 (E_RNA) where: Base-Base interactions energy: -556.627 where: short stacking energy: -240.748 Base-Backbone interact. energy: -1.195 local terms energy: -240.677103 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -767.398809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.398809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.398809 (E_RNA) where: Base-Base interactions energy: -523.725 where: short stacking energy: -223.775 Base-Backbone interact. energy: -1.407 local terms energy: -242.267099 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -66.550 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -726.523520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.523520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.523520 (E_RNA) where: Base-Base interactions energy: -498.548 where: short stacking energy: -226.617 Base-Backbone interact. energy: 3.065 local terms energy: -231.039718 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -594.129196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.129196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129196 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -177.720 Base-Backbone interact. energy: -1.501 local terms energy: -192.377244 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -627.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.762030 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -195.832 Base-Backbone interact. energy: -2.064 local terms energy: -203.134700 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -489.181548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.181548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.181548 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.670 local terms energy: -194.450840 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -454.654499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.654499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.654499 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.007 local terms energy: -168.913201 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -405.822575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.822575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.822575 (E_RNA) where: Base-Base interactions energy: -266.231 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.926 local terms energy: -138.665579 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -900.881338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.881338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.881338 (E_RNA) where: Base-Base interactions energy: -634.051 where: short stacking energy: -263.109 Base-Backbone interact. energy: -0.239 local terms energy: -266.590962 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -817.833205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.833205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.833205 (E_RNA) where: Base-Base interactions energy: -571.529 where: short stacking energy: -243.812 Base-Backbone interact. energy: -1.600 local terms energy: -244.704368 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -72.240 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -782.794041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.794041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.794041 (E_RNA) where: Base-Base interactions energy: -543.257 where: short stacking energy: -235.796 Base-Backbone interact. energy: -0.738 local terms energy: -238.798865 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -775.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.125505 (E_RNA) where: Base-Base interactions energy: -539.003 where: short stacking energy: -225.040 Base-Backbone interact. energy: -0.108 local terms energy: -236.013990 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -753.752251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.752251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.752251 (E_RNA) where: Base-Base interactions energy: -512.803 where: short stacking energy: -238.148 Base-Backbone interact. energy: -0.508 local terms energy: -240.441783 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -617.120278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.120278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.120278 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -186.147 Base-Backbone interact. energy: -1.561 local terms energy: -204.459236 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -584.482926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.482926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482926 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -170.177 Base-Backbone interact. energy: -4.025 local terms energy: -195.473925 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -449.315166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.315166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.315166 (E_RNA) where: Base-Base interactions energy: -293.707 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.863 local terms energy: -154.744591 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -13.892 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -445.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.013657 (E_RNA) where: Base-Base interactions energy: -272.043 where: short stacking energy: -137.674 Base-Backbone interact. energy: 0.143 local terms energy: -173.112891 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -430.498890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.498890 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -140.393 Base-Backbone interact. energy: 1.458 local terms energy: -155.750881 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -897.810881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.810881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.810881 (E_RNA) where: Base-Base interactions energy: -625.327 where: short stacking energy: -257.593 Base-Backbone interact. energy: -0.723 local terms energy: -271.760305 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -76.180 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -828.139047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.139047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.139047 (E_RNA) where: Base-Base interactions energy: -576.746 where: short stacking energy: -245.417 Base-Backbone interact. energy: -0.664 local terms energy: -250.728192 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -74.108 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -771.040223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.040223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.040223 (E_RNA) where: Base-Base interactions energy: -529.944 where: short stacking energy: -224.249 Base-Backbone interact. energy: 1.956 local terms energy: -243.052508 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -741.552799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.552799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.552799 (E_RNA) where: Base-Base interactions energy: -493.485 where: short stacking energy: -217.755 Base-Backbone interact. energy: -0.490 local terms energy: -247.577443 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -753.509276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.509276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.509276 (E_RNA) where: Base-Base interactions energy: -520.647 where: short stacking energy: -228.079 Base-Backbone interact. energy: -0.850 local terms energy: -232.012826 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -599.462743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.462743 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -180.803 Base-Backbone interact. energy: -0.682 local terms energy: -208.717384 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -46.389 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.875173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875173 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.195 local terms energy: -185.974576 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -26.502 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -442.424569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.424569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.424569 (E_RNA) where: Base-Base interactions energy: -264.857 where: short stacking energy: -129.726 Base-Backbone interact. energy: 1.716 local terms energy: -179.283324 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -19.416 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -443.477566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.477566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.477566 (E_RNA) where: Base-Base interactions energy: -295.985 where: short stacking energy: -135.214 Base-Backbone interact. energy: 0.164 local terms energy: -147.656935 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -404.123744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.123744 (E_RNA) where: Base-Base interactions energy: -248.891 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.010 local terms energy: -155.222810 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -22.214 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -879.939693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.939693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.939693 (E_RNA) where: Base-Base interactions energy: -617.013 where: short stacking energy: -260.553 Base-Backbone interact. energy: -1.477 local terms energy: -261.449970 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -816.483376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.483376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.483376 (E_RNA) where: Base-Base interactions energy: -561.062 where: short stacking energy: -244.033 Base-Backbone interact. energy: -1.370 local terms energy: -254.050510 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -794.663711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.663711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.663711 (E_RNA) where: Base-Base interactions energy: -542.687 where: short stacking energy: -247.014 Base-Backbone interact. energy: 0.045 local terms energy: -252.021401 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -71.940 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -758.413636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.413636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.413636 (E_RNA) where: Base-Base interactions energy: -543.511 where: short stacking energy: -229.646 Base-Backbone interact. energy: -0.820 local terms energy: -214.083317 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -61.965 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -766.757543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.757543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.757543 (E_RNA) where: Base-Base interactions energy: -530.690 where: short stacking energy: -224.541 Base-Backbone interact. energy: -1.223 local terms energy: -234.844301 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -607.754130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.754130 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -184.311 Base-Backbone interact. energy: 0.678 local terms energy: -213.198893 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -46.464 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -487.332608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.332608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.332608 (E_RNA) where: Base-Base interactions energy: -305.543 where: short stacking energy: -151.504 Base-Backbone interact. energy: 5.931 local terms energy: -187.721150 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -40.898 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -571.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398008 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.863 local terms energy: -190.629505 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -447.527221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.527221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.527221 (E_RNA) where: Base-Base interactions energy: -284.972 where: short stacking energy: -132.113 Base-Backbone interact. energy: -1.799 local terms energy: -160.755970 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -17.517 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -416.653620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.653620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.653620 (E_RNA) where: Base-Base interactions energy: -271.091 where: short stacking energy: -121.764 Base-Backbone interact. energy: 1.877 local terms energy: -147.439547 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -873.063915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.063915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.063915 (E_RNA) where: Base-Base interactions energy: -613.291 where: short stacking energy: -253.735 Base-Backbone interact. energy: 0.365 local terms energy: -260.137987 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -72.887 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -824.860527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.860527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.860527 (E_RNA) where: Base-Base interactions energy: -588.297 where: short stacking energy: -245.834 Base-Backbone interact. energy: -1.338 local terms energy: -235.225928 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -70.696 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: 373 Temperature: 1.000000 Total energy: -780.230056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.230056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.230056 (E_RNA) where: Base-Base interactions energy: -536.964 where: short stacking energy: -244.379 Base-Backbone interact. energy: -0.670 local terms energy: -242.596709 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -757.962799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.962799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.962799 (E_RNA) where: Base-Base interactions energy: -526.425 where: short stacking energy: -234.253 Base-Backbone interact. energy: -0.775 local terms energy: -230.763036 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -62.699 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -744.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.348472 (E_RNA) where: Base-Base interactions energy: -500.831 where: short stacking energy: -231.227 Base-Backbone interact. energy: -0.196 local terms energy: -243.321501 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -587.165202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165202 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -175.325 Base-Backbone interact. energy: 0.355 local terms energy: -191.573501 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -474.897994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.897994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897994 (E_RNA) where: Base-Base interactions energy: -268.878 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.252 local terms energy: -205.768280 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -33.869 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -571.013909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013909 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -173.652 Base-Backbone interact. energy: 0.518 local terms energy: -178.852270 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -442.714331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.714331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.714331 (E_RNA) where: Base-Base interactions energy: -273.121 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.764 local terms energy: -168.829218 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -424.520220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.520220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.520220 (E_RNA) where: Base-Base interactions energy: -266.608 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.070 local terms energy: -157.841615 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -13.281 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -887.463959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.463959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.463959 (E_RNA) where: Base-Base interactions energy: -626.732 where: short stacking energy: -260.032 Base-Backbone interact. energy: -1.065 local terms energy: -259.666782 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -70.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -838.811232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.811232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.811232 (E_RNA) where: Base-Base interactions energy: -584.280 where: short stacking energy: -243.066 Base-Backbone interact. energy: -0.725 local terms energy: -253.806512 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -796.826982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.826982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.826982 (E_RNA) where: Base-Base interactions energy: -548.566 where: short stacking energy: -235.388 Base-Backbone interact. energy: -0.628 local terms energy: -247.633002 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -64.441 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -747.543065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.543065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.543065 (E_RNA) where: Base-Base interactions energy: -516.291 where: short stacking energy: -229.532 Base-Backbone interact. energy: -0.145 local terms energy: -231.106328 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -750.228739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.228739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.228739 (E_RNA) where: Base-Base interactions energy: -516.792 where: short stacking energy: -226.486 Base-Backbone interact. energy: -0.304 local terms energy: -233.132682 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -627.664848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.664848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.664848 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -197.983 Base-Backbone interact. energy: -0.996 local terms energy: -203.972503 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -591.684342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.684342 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -178.310 Base-Backbone interact. energy: -1.283 local terms energy: -212.661304 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -41.357 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -506.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.792897 (E_RNA) where: Base-Base interactions energy: -321.031 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.995 local terms energy: -184.767250 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -31.752 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -444.366227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.366227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.366227 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -120.263 Base-Backbone interact. energy: 2.335 local terms energy: -182.198218 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -429.334263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.334263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.334263 (E_RNA) where: Base-Base interactions energy: -258.493 where: short stacking energy: -127.183 Base-Backbone interact. energy: 0.622 local terms energy: -171.463952 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -23.863 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -898.465125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.465125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.465125 (E_RNA) where: Base-Base interactions energy: -628.316 where: short stacking energy: -266.211 Base-Backbone interact. energy: -1.101 local terms energy: -269.048150 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -75.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -843.275745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.275745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.275745 (E_RNA) where: Base-Base interactions energy: -580.140 where: short stacking energy: -245.549 Base-Backbone interact. energy: -0.975 local terms energy: -262.161214 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -73.211 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -780.206138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.206138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.206138 (E_RNA) where: Base-Base interactions energy: -544.671 where: short stacking energy: -238.424 Base-Backbone interact. energy: -0.787 local terms energy: -234.748499 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -796.587454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.587454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.587454 (E_RNA) where: Base-Base interactions energy: -548.332 where: short stacking energy: -225.478 Base-Backbone interact. energy: -1.630 local terms energy: -246.625704 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -60.001 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -720.807837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.807837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.807837 (E_RNA) where: Base-Base interactions energy: -498.224 where: short stacking energy: -216.800 Base-Backbone interact. energy: -0.190 local terms energy: -222.393545 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -644.969577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.969577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.969577 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.900 local terms energy: -210.770711 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -584.186554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.186554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186554 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -161.239 Base-Backbone interact. energy: -1.292 local terms energy: -210.119653 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -525.299475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299475 (E_RNA) where: Base-Base interactions energy: -348.525 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.327 local terms energy: -176.446822 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.109 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -442.453212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.453212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453212 (E_RNA) where: Base-Base interactions energy: -276.566 where: short stacking energy: -118.863 Base-Backbone interact. energy: -1.177 local terms energy: -164.710066 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -22.428 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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -402.945223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.945223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.945223 (E_RNA) where: Base-Base interactions energy: -253.801 where: short stacking energy: -115.966 Base-Backbone interact. energy: 5.465 local terms energy: -154.609412 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -14.391 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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -846.577233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.577233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.577233 (E_RNA) where: Base-Base interactions energy: -583.423 where: short stacking energy: -245.101 Base-Backbone interact. energy: -2.049 local terms energy: -261.104463 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -875.547836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.547836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.547836 (E_RNA) where: Base-Base interactions energy: -619.889 where: short stacking energy: -257.717 Base-Backbone interact. energy: -1.717 local terms energy: -253.942065 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -80.069 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -805.694495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.694495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.694495 (E_RNA) where: Base-Base interactions energy: -544.778 where: short stacking energy: -239.927 Base-Backbone interact. energy: -0.711 local terms energy: -260.205317 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -768.876187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.876187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.876187 (E_RNA) where: Base-Base interactions energy: -529.070 where: short stacking energy: -240.062 Base-Backbone interact. energy: -0.529 local terms energy: -239.276948 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -732.798650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.798650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.798650 (E_RNA) where: Base-Base interactions energy: -504.182 where: short stacking energy: -206.466 Base-Backbone interact. energy: -0.153 local terms energy: -228.464013 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -676.081176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.081176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.081176 (E_RNA) where: Base-Base interactions energy: -467.304 where: short stacking energy: -182.813 Base-Backbone interact. energy: -1.145 local terms energy: -207.632165 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -585.339744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339744 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -161.902 Base-Backbone interact. energy: -1.495 local terms energy: -195.935683 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -497.894769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.894769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894769 (E_RNA) where: Base-Base interactions energy: -327.695 where: short stacking energy: -155.876 Base-Backbone interact. energy: 5.733 local terms energy: -175.933156 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -463.476467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.476467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.476467 (E_RNA) where: Base-Base interactions energy: -300.248 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.238 local terms energy: -162.990025 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -22.001 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -426.775355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.775355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.775355 (E_RNA) where: Base-Base interactions energy: -269.564 where: short stacking energy: -113.381 Base-Backbone interact. energy: -1.120 local terms energy: -156.090897 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -862.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.060208 (E_RNA) where: Base-Base interactions energy: -604.159 where: short stacking energy: -239.431 Base-Backbone interact. energy: -0.556 local terms energy: -257.345298 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -864.004093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.004093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.004093 (E_RNA) where: Base-Base interactions energy: -612.260 where: short stacking energy: -258.672 Base-Backbone interact. energy: 0.487 local terms energy: -252.230667 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -794.256675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.256675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.256675 (E_RNA) where: Base-Base interactions energy: -548.442 where: short stacking energy: -234.978 Base-Backbone interact. energy: -0.728 local terms energy: -245.086162 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -765.586754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.586754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.586754 (E_RNA) where: Base-Base interactions energy: -531.462 where: short stacking energy: -224.330 Base-Backbone interact. energy: -0.967 local terms energy: -233.157200 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -731.056710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.056710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.056710 (E_RNA) where: Base-Base interactions energy: -511.387 where: short stacking energy: -229.747 Base-Backbone interact. energy: -0.398 local terms energy: -219.271299 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -685.883429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.883429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.883429 (E_RNA) where: Base-Base interactions energy: -477.162 where: short stacking energy: -208.093 Base-Backbone interact. energy: -0.296 local terms energy: -208.424978 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -585.501954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501954 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.355 local terms energy: -190.712438 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -473.160558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.160558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.160558 (E_RNA) where: Base-Base interactions energy: -281.460 where: short stacking energy: -137.456 Base-Backbone interact. energy: -1.410 local terms energy: -190.290524 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -448.835735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.835735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.835735 (E_RNA) where: Base-Base interactions energy: -288.212 where: short stacking energy: -132.930 Base-Backbone interact. energy: -0.827 local terms energy: -159.796666 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -15.755 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: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -429.320936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.320936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.320936 (E_RNA) where: Base-Base interactions energy: -262.144 where: short stacking energy: -109.822 Base-Backbone interact. energy: 0.170 local terms energy: -167.346692 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -860.492299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.492299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.492299 (E_RNA) where: Base-Base interactions energy: -598.378 where: short stacking energy: -253.423 Base-Backbone interact. energy: -2.157 local terms energy: -259.957462 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -76.626 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -852.491072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.491072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.491072 (E_RNA) where: Base-Base interactions energy: -604.515 where: short stacking energy: -249.855 Base-Backbone interact. energy: 0.727 local terms energy: -248.702945 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -800.935527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.935527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.935527 (E_RNA) where: Base-Base interactions energy: -534.650 where: short stacking energy: -235.017 Base-Backbone interact. energy: -1.318 local terms energy: -264.967056 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -796.890358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.890358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.890358 (E_RNA) where: Base-Base interactions energy: -555.693 where: short stacking energy: -244.630 Base-Backbone interact. energy: -1.425 local terms energy: -239.772799 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -753.791636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.791636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.791636 (E_RNA) where: Base-Base interactions energy: -513.315 where: short stacking energy: -232.137 Base-Backbone interact. energy: 0.524 local terms energy: -241.000603 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -70.722 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: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -694.138984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.138984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.138984 (E_RNA) where: Base-Base interactions energy: -470.292 where: short stacking energy: -210.620 Base-Backbone interact. energy: -0.894 local terms energy: -222.953021 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -606.952071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952071 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.366 local terms energy: -204.807072 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -493.813159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.813159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.813159 (E_RNA) where: Base-Base interactions energy: -328.144 where: short stacking energy: -145.813 Base-Backbone interact. energy: 1.580 local terms energy: -167.249997 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -26.163 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -458.338893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.338893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.338893 (E_RNA) where: Base-Base interactions energy: -294.978 where: short stacking energy: -141.276 Base-Backbone interact. energy: 0.155 local terms energy: -163.516362 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -434.912770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.912770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.912770 (E_RNA) where: Base-Base interactions energy: -281.882 where: short stacking energy: -144.820 Base-Backbone interact. energy: 1.968 local terms energy: -154.999242 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -28.800 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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -843.319018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.319018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.319018 (E_RNA) where: Base-Base interactions energy: -587.510 where: short stacking energy: -241.655 Base-Backbone interact. energy: -1.460 local terms energy: -254.348333 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -861.521923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.521923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.521923 (E_RNA) where: Base-Base interactions energy: -600.817 where: short stacking energy: -251.583 Base-Backbone interact. energy: -2.762 local terms energy: -257.943356 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -799.063591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.063591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.063591 (E_RNA) where: Base-Base interactions energy: -544.375 where: short stacking energy: -225.958 Base-Backbone interact. energy: -1.868 local terms energy: -252.820374 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -779.997405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.997405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.997405 (E_RNA) where: Base-Base interactions energy: -538.151 where: short stacking energy: -243.551 Base-Backbone interact. energy: -1.404 local terms energy: -240.441956 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -67.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -783.585762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.585762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.585762 (E_RNA) where: Base-Base interactions energy: -563.293 where: short stacking energy: -233.858 Base-Backbone interact. energy: 2.387 local terms energy: -222.679102 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -62.989 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -689.986370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.986370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.986370 (E_RNA) where: Base-Base interactions energy: -484.655 where: short stacking energy: -189.299 Base-Backbone interact. energy: -1.049 local terms energy: -204.282398 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -596.392010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392010 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -164.974 Base-Backbone interact. energy: -1.760 local terms energy: -187.121954 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -469.177743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.177743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177743 (E_RNA) where: Base-Base interactions energy: -300.074 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.627 local terms energy: -168.477129 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -457.312636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.312636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.312636 (E_RNA) where: Base-Base interactions energy: -290.934 where: short stacking energy: -125.319 Base-Backbone interact. energy: -1.677 local terms energy: -164.702352 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -25.120 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -460.663224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.663224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.663224 (E_RNA) where: Base-Base interactions energy: -282.072 where: short stacking energy: -144.796 Base-Backbone interact. energy: 3.176 local terms energy: -181.767319 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -886.051243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.051243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.051243 (E_RNA) where: Base-Base interactions energy: -609.321 where: short stacking energy: -262.236 Base-Backbone interact. energy: -0.326 local terms energy: -276.403883 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -843.670407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.670407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.670407 (E_RNA) where: Base-Base interactions energy: -575.966 where: short stacking energy: -238.979 Base-Backbone interact. energy: -2.331 local terms energy: -265.374070 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -788.304335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.304335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.304335 (E_RNA) where: Base-Base interactions energy: -541.166 where: short stacking energy: -222.334 Base-Backbone interact. energy: -0.291 local terms energy: -246.847544 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -63.601 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -764.237853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.237853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.237853 (E_RNA) where: Base-Base interactions energy: -529.483 where: short stacking energy: -235.718 Base-Backbone interact. energy: -0.238 local terms energy: -234.517129 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -780.413802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.413802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.413802 (E_RNA) where: Base-Base interactions energy: -553.419 where: short stacking energy: -232.138 Base-Backbone interact. energy: 0.239 local terms energy: -227.233635 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -681.715476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.715476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.715476 (E_RNA) where: Base-Base interactions energy: -462.394 where: short stacking energy: -194.608 Base-Backbone interact. energy: -1.769 local terms energy: -217.552190 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -45.867 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -587.417635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.417635 (E_RNA) where: Base-Base interactions energy: -369.635 where: short stacking energy: -171.179 Base-Backbone interact. energy: -1.543 local terms energy: -216.238880 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -480.692976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.692976 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -140.100 Base-Backbone interact. energy: -1.179 local terms energy: -167.124601 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -425.586427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.586427 (E_RNA) where: Base-Base interactions energy: -260.986 where: short stacking energy: -108.019 Base-Backbone interact. energy: -1.033 local terms energy: -163.567676 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -419.539782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.539782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.539782 (E_RNA) where: Base-Base interactions energy: -248.319 where: short stacking energy: -120.717 Base-Backbone interact. energy: 1.827 local terms energy: -173.047548 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -888.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.518359 (E_RNA) where: Base-Base interactions energy: -627.409 where: short stacking energy: -263.479 Base-Backbone interact. energy: -1.533 local terms energy: -259.576753 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -853.363882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.363882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.363882 (E_RNA) where: Base-Base interactions energy: -589.901 where: short stacking energy: -240.997 Base-Backbone interact. energy: -2.091 local terms energy: -261.371225 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -809.856038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.856038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.856038 (E_RNA) where: Base-Base interactions energy: -557.918 where: short stacking energy: -246.155 Base-Backbone interact. energy: -0.201 local terms energy: -251.736447 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -755.864476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.864476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.864476 (E_RNA) where: Base-Base interactions energy: -513.507 where: short stacking energy: -227.876 Base-Backbone interact. energy: -0.284 local terms energy: -242.073730 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -61.386 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -748.420472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.420472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.420472 (E_RNA) where: Base-Base interactions energy: -514.520 where: short stacking energy: -213.670 Base-Backbone interact. energy: -2.310 local terms energy: -231.590079 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -666.474293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.474293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.474293 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -175.301 Base-Backbone interact. energy: -1.524 local terms energy: -221.363938 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -638.738678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.738678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.738678 (E_RNA) where: Base-Base interactions energy: -444.024 where: short stacking energy: -193.973 Base-Backbone interact. energy: -0.825 local terms energy: -193.889669 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -474.908794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908794 (E_RNA) where: Base-Base interactions energy: -290.268 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.552 local terms energy: -184.089519 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -33.067 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -456.162035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.162035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.162035 (E_RNA) where: Base-Base interactions energy: -281.323 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.181 local terms energy: -174.657732 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -424.233864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.233864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.233864 (E_RNA) where: Base-Base interactions energy: -251.689 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.787 local terms energy: -171.757984 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -25.362 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: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -896.991154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.991154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.991154 (E_RNA) where: Base-Base interactions energy: -630.686 where: short stacking energy: -268.116 Base-Backbone interact. energy: -0.798 local terms energy: -265.506910 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -845.771461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.771461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.771461 (E_RNA) where: Base-Base interactions energy: -585.935 where: short stacking energy: -244.875 Base-Backbone interact. energy: -1.507 local terms energy: -258.328943 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -69.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -794.357378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.357378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.357378 (E_RNA) where: Base-Base interactions energy: -547.790 where: short stacking energy: -226.697 Base-Backbone interact. energy: -0.251 local terms energy: -246.316224 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -768.718622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.718622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.718622 (E_RNA) where: Base-Base interactions energy: -519.229 where: short stacking energy: -234.696 Base-Backbone interact. energy: 0.258 local terms energy: -249.747061 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -67.509 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -671.014475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.014475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.014475 (E_RNA) where: Base-Base interactions energy: -465.113 where: short stacking energy: -205.261 Base-Backbone interact. energy: -0.711 local terms energy: -205.190142 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -717.833754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.833754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.833754 (E_RNA) where: Base-Base interactions energy: -492.570 where: short stacking energy: -204.900 Base-Backbone interact. energy: -1.105 local terms energy: -224.158759 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -592.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954031 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.965 local terms energy: -195.524885 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -465.533809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.533809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.533809 (E_RNA) where: Base-Base interactions energy: -289.805 where: short stacking energy: -145.310 Base-Backbone interact. energy: 0.544 local terms energy: -176.273282 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -29.390 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -422.327120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.327120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.327120 (E_RNA) where: Base-Base interactions energy: -256.451 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.788 local terms energy: -165.088051 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -25.331 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -441.300350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.300350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.300350 (E_RNA) where: Base-Base interactions energy: -283.161 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.344 local terms energy: -157.795403 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -17.460 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -891.392506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.392506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.392506 (E_RNA) where: Base-Base interactions energy: -631.974 where: short stacking energy: -262.103 Base-Backbone interact. energy: -1.485 local terms energy: -257.933381 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -78.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -845.604196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.604196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.604196 (E_RNA) where: Base-Base interactions energy: -598.156 where: short stacking energy: -242.482 Base-Backbone interact. energy: -1.295 local terms energy: -246.152512 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -67.022 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -779.868789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.868789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.868789 (E_RNA) where: Base-Base interactions energy: -537.242 where: short stacking energy: -230.842 Base-Backbone interact. energy: -1.300 local terms energy: -241.326330 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -751.733834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.733834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.733834 (E_RNA) where: Base-Base interactions energy: -514.165 where: short stacking energy: -225.257 Base-Backbone interact. energy: 1.346 local terms energy: -238.915338 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -58.367 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -679.523196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.523196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.523196 (E_RNA) where: Base-Base interactions energy: -461.033 where: short stacking energy: -187.386 Base-Backbone interact. energy: -1.190 local terms energy: -217.300079 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -735.874686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.874686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.874686 (E_RNA) where: Base-Base interactions energy: -511.295 where: short stacking energy: -206.307 Base-Backbone interact. energy: -0.946 local terms energy: -223.633918 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -547.352546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352546 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.352 local terms energy: -174.898226 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -436.352630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.352630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.352630 (E_RNA) where: Base-Base interactions energy: -280.088 where: short stacking energy: -123.930 Base-Backbone interact. energy: -2.230 local terms energy: -154.034517 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -10.635 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: 383 Temperature: 1.300000 Total energy: -449.068338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.068338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.068338 (E_RNA) where: Base-Base interactions energy: -273.314 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.186 local terms energy: -175.567578 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -393.182138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.182138 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -108.034 Base-Backbone interact. energy: -0.440 local terms energy: -155.480293 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -900.429724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.429724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.429724 (E_RNA) where: Base-Base interactions energy: -629.615 where: short stacking energy: -261.587 Base-Backbone interact. energy: -2.295 local terms energy: -268.518762 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -77.523 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -840.542469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.542469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.542469 (E_RNA) where: Base-Base interactions energy: -591.792 where: short stacking energy: -236.898 Base-Backbone interact. energy: -1.208 local terms energy: -247.542624 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -798.266200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.266200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.266200 (E_RNA) where: Base-Base interactions energy: -564.419 where: short stacking energy: -238.958 Base-Backbone interact. energy: -0.533 local terms energy: -233.314200 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -761.773417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.773417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.773417 (E_RNA) where: Base-Base interactions energy: -519.612 where: short stacking energy: -222.126 Base-Backbone interact. energy: -1.970 local terms energy: -240.191369 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -65.266 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -746.806964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.806964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.806964 (E_RNA) where: Base-Base interactions energy: -519.552 where: short stacking energy: -213.065 Base-Backbone interact. energy: -0.609 local terms energy: -226.645823 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -60.994 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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -669.035466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.035466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.035466 (E_RNA) where: Base-Base interactions energy: -448.514 where: short stacking energy: -202.376 Base-Backbone interact. energy: -0.066 local terms energy: -220.455261 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -566.551519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551519 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -168.424 Base-Backbone interact. energy: 0.578 local terms energy: -178.709096 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -36.107 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -459.425817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.425817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.425817 (E_RNA) where: Base-Base interactions energy: -292.424 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.345 local terms energy: -166.657565 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -405.764778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.764778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.764778 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.017 local terms energy: -161.698472 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -18.758 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -440.894413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.894413 (E_RNA) where: Base-Base interactions energy: -269.478 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.152 local terms energy: -171.265180 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -29.656 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -895.889157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.889157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.889157 (E_RNA) where: Base-Base interactions energy: -624.199 where: short stacking energy: -268.235 Base-Backbone interact. energy: -1.337 local terms energy: -270.352948 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -843.796943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.796943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.796943 (E_RNA) where: Base-Base interactions energy: -586.141 where: short stacking energy: -255.085 Base-Backbone interact. energy: -0.963 local terms energy: -256.693750 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -75.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -807.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.364168 (E_RNA) where: Base-Base interactions energy: -566.394 where: short stacking energy: -248.144 Base-Backbone interact. energy: -0.090 local terms energy: -240.880470 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -773.952485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.952485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.952485 (E_RNA) where: Base-Base interactions energy: -528.641 where: short stacking energy: -231.690 Base-Backbone interact. energy: -0.272 local terms energy: -245.039542 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -65.505 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -740.440924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.440924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.440924 (E_RNA) where: Base-Base interactions energy: -512.171 where: short stacking energy: -204.815 Base-Backbone interact. energy: -1.023 local terms energy: -227.246201 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -675.567756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.567756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.567756 (E_RNA) where: Base-Base interactions energy: -469.504 where: short stacking energy: -199.847 Base-Backbone interact. energy: -1.989 local terms energy: -204.075424 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -606.079509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079509 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -187.488 Base-Backbone interact. energy: -2.321 local terms energy: -184.009053 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -447.613663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.613663 (E_RNA) where: Base-Base interactions energy: -285.378 where: short stacking energy: -149.854 Base-Backbone interact. energy: -1.518 local terms energy: -160.718342 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -466.773408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.773408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.773408 (E_RNA) where: Base-Base interactions energy: -305.392 where: short stacking energy: -117.032 Base-Backbone interact. energy: 1.332 local terms energy: -162.712757 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -17.062 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -393.937129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.937129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.937129 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -117.190 Base-Backbone interact. energy: -1.590 local terms energy: -139.916344 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -5.739 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -876.765777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.765777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.765777 (E_RNA) where: Base-Base interactions energy: -619.680 where: short stacking energy: -256.902 Base-Backbone interact. energy: -2.424 local terms energy: -254.662509 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -76.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -842.963115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.963115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.963115 (E_RNA) where: Base-Base interactions energy: -596.927 where: short stacking energy: -244.457 Base-Backbone interact. energy: -0.499 local terms energy: -245.537738 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -68.411 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -795.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.543945 (E_RNA) where: Base-Base interactions energy: -558.883 where: short stacking energy: -230.247 Base-Backbone interact. energy: -2.098 local terms energy: -234.562670 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -63.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -797.943601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.943601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.943601 (E_RNA) where: Base-Base interactions energy: -556.929 where: short stacking energy: -244.031 Base-Backbone interact. energy: -0.075 local terms energy: -240.939348 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -69.218 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -694.345888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.345888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.345888 (E_RNA) where: Base-Base interactions energy: -480.399 where: short stacking energy: -204.951 Base-Backbone interact. energy: 0.400 local terms energy: -214.346800 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -694.578339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.578339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.578339 (E_RNA) where: Base-Base interactions energy: -476.492 where: short stacking energy: -207.162 Base-Backbone interact. energy: 0.143 local terms energy: -218.229733 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -615.751698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.751698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751698 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -177.449 Base-Backbone interact. energy: 0.735 local terms energy: -205.185048 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -464.528915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.528915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.528915 (E_RNA) where: Base-Base interactions energy: -295.589 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.941 local terms energy: -167.998991 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -27.796 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -441.303767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.303767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.303767 (E_RNA) where: Base-Base interactions energy: -285.620 where: short stacking energy: -135.830 Base-Backbone interact. energy: -0.555 local terms energy: -155.128707 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -420.438795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.438795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438795 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -118.525 Base-Backbone interact. energy: -1.089 local terms energy: -167.807754 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -15.568 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -884.021041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.021041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.021041 (E_RNA) where: Base-Base interactions energy: -610.690 where: short stacking energy: -265.680 Base-Backbone interact. energy: -1.398 local terms energy: -271.933471 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -77.894 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -853.628304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.628304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.628304 (E_RNA) where: Base-Base interactions energy: -594.187 where: short stacking energy: -249.143 Base-Backbone interact. energy: -1.070 local terms energy: -258.370558 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -69.095 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -782.725160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.725160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.725160 (E_RNA) where: Base-Base interactions energy: -542.198 where: short stacking energy: -239.267 Base-Backbone interact. energy: -0.377 local terms energy: -240.150525 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -786.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.516027 (E_RNA) where: Base-Base interactions energy: -547.150 where: short stacking energy: -239.724 Base-Backbone interact. energy: -0.014 local terms energy: -239.352288 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -680.493232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.493232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.493232 (E_RNA) where: Base-Base interactions energy: -471.493 where: short stacking energy: -202.080 Base-Backbone interact. energy: -0.562 local terms energy: -208.438572 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -701.422077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.422077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.422077 (E_RNA) where: Base-Base interactions energy: -484.089 where: short stacking energy: -214.407 Base-Backbone interact. energy: -1.511 local terms energy: -215.821786 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -563.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277887 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -160.328 Base-Backbone interact. energy: -1.001 local terms energy: -190.217291 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -32.587 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -469.928394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.928394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.928394 (E_RNA) where: Base-Base interactions energy: -309.307 where: short stacking energy: -138.836 Base-Backbone interact. energy: 3.015 local terms energy: -163.636329 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -432.371659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.371659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.371659 (E_RNA) where: Base-Base interactions energy: -279.406 where: short stacking energy: -137.902 Base-Backbone interact. energy: 0.677 local terms energy: -153.642676 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -443.462720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.462720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.462720 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.516 local terms energy: -171.105051 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -22.557 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: 388 Temperature: 0.900000 Total energy: -888.592905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.592905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.592905 (E_RNA) where: Base-Base interactions energy: -624.546 where: short stacking energy: -267.141 Base-Backbone interact. energy: -0.804 local terms energy: -263.242720 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -77.952 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -835.357121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.357121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.357121 (E_RNA) where: Base-Base interactions energy: -598.397 where: short stacking energy: -234.608 Base-Backbone interact. energy: -1.757 local terms energy: -235.203148 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -795.779941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.779941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.779941 (E_RNA) where: Base-Base interactions energy: -545.332 where: short stacking energy: -236.135 Base-Backbone interact. energy: -0.171 local terms energy: -250.276409 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -771.435843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.435843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.435843 (E_RNA) where: Base-Base interactions energy: -537.382 where: short stacking energy: -229.159 Base-Backbone interact. energy: -1.175 local terms energy: -232.879262 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -720.663233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.663233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.663233 (E_RNA) where: Base-Base interactions energy: -494.973 where: short stacking energy: -214.939 Base-Backbone interact. energy: -0.601 local terms energy: -225.089655 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -54.101 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -691.550775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.550775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.550775 (E_RNA) where: Base-Base interactions energy: -461.071 where: short stacking energy: -212.575 Base-Backbone interact. energy: -2.344 local terms energy: -228.135166 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -598.079655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.079655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079655 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -182.501 Base-Backbone interact. energy: -1.699 local terms energy: -192.028466 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -485.073163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.073163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.073163 (E_RNA) where: Base-Base interactions energy: -283.143 where: short stacking energy: -146.127 Base-Backbone interact. energy: -1.908 local terms energy: -200.022566 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -31.853 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -455.693955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.693955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.693955 (E_RNA) where: Base-Base interactions energy: -287.859 where: short stacking energy: -148.591 Base-Backbone interact. energy: 4.843 local terms energy: -172.678063 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -457.343491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.343491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.343491 (E_RNA) where: Base-Base interactions energy: -285.179 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.518 local terms energy: -171.646546 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -17.198 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -892.929163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.929163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.929163 (E_RNA) where: Base-Base interactions energy: -619.842 where: short stacking energy: -266.049 Base-Backbone interact. energy: -2.728 local terms energy: -270.359199 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -81.036 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -839.544082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.544082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.544082 (E_RNA) where: Base-Base interactions energy: -584.967 where: short stacking energy: -238.603 Base-Backbone interact. energy: -2.553 local terms energy: -252.024201 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -68.708 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -790.638830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.638830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.638830 (E_RNA) where: Base-Base interactions energy: -547.437 where: short stacking energy: -225.276 Base-Backbone interact. energy: -0.953 local terms energy: -242.249086 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -760.246267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.246267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.246267 (E_RNA) where: Base-Base interactions energy: -525.304 where: short stacking energy: -231.596 Base-Backbone interact. energy: -1.885 local terms energy: -233.056628 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -54.978 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: 389 Temperature: 1.100000 Total energy: -726.939393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.939393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.939393 (E_RNA) where: Base-Base interactions energy: -495.012 where: short stacking energy: -214.212 Base-Backbone interact. energy: -0.543 local terms energy: -231.384164 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -57.939 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -635.389031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.389031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.389031 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -191.340 Base-Backbone interact. energy: -1.822 local terms energy: -207.063237 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -42.722 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -635.335495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.335495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.335495 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -181.208 Base-Backbone interact. energy: -1.224 local terms energy: -203.418033 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -43.095 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -459.011718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.011718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.011718 (E_RNA) where: Base-Base interactions energy: -284.092 where: short stacking energy: -140.735 Base-Backbone interact. energy: -1.035 local terms energy: -173.885172 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -451.291874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.291874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.291874 (E_RNA) where: Base-Base interactions energy: -284.825 where: short stacking energy: -123.441 Base-Backbone interact. energy: 1.108 local terms energy: -167.575045 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -27.717 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -446.299910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.299910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.299910 (E_RNA) where: Base-Base interactions energy: -279.048 where: short stacking energy: -130.474 Base-Backbone interact. energy: -1.826 local terms energy: -165.426522 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -23.336 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -885.840661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.840661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.840661 (E_RNA) where: Base-Base interactions energy: -628.018 where: short stacking energy: -265.587 Base-Backbone interact. energy: -3.149 local terms energy: -254.673755 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -78.247 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -832.134785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.134785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.134785 (E_RNA) where: Base-Base interactions energy: -577.784 where: short stacking energy: -239.952 Base-Backbone interact. energy: -2.256 local terms energy: -252.094932 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -69.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -782.510401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.510401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.510401 (E_RNA) where: Base-Base interactions energy: -547.621 where: short stacking energy: -229.244 Base-Backbone interact. energy: -0.451 local terms energy: -234.438219 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -763.405419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.405419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.405419 (E_RNA) where: Base-Base interactions energy: -526.945 where: short stacking energy: -239.156 Base-Backbone interact. energy: -0.456 local terms energy: -236.003984 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -69.557 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -741.372834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.372834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.372834 (E_RNA) where: Base-Base interactions energy: -510.088 where: short stacking energy: -226.576 Base-Backbone interact. energy: -0.338 local terms energy: -230.946883 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -621.538092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.538092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.538092 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.438 local terms energy: -237.838822 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -53.864 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -617.772057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.772057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.772057 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -182.846 Base-Backbone interact. energy: 2.164 local terms energy: -196.279803 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -526.908202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.908202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908202 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -153.614 Base-Backbone interact. energy: -1.420 local terms energy: -186.872674 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -40.402 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -462.191339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.191339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191339 (E_RNA) where: Base-Base interactions energy: -288.663 where: short stacking energy: -125.805 Base-Backbone interact. energy: 0.072 local terms energy: -173.600631 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -28.074 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -425.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.739089 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -137.407 Base-Backbone interact. energy: 1.973 local terms energy: -143.026442 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -31.677 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -886.848154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.848154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.848154 (E_RNA) where: Base-Base interactions energy: -627.814 where: short stacking energy: -274.158 Base-Backbone interact. energy: -2.095 local terms energy: -256.939418 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -78.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -857.394905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.394905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.394905 (E_RNA) where: Base-Base interactions energy: -587.543 where: short stacking energy: -240.408 Base-Backbone interact. energy: -1.426 local terms energy: -268.425387 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -815.643362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.643362 (E_RNA) where: Base-Base interactions energy: -567.129 where: short stacking energy: -244.135 Base-Backbone interact. energy: 0.396 local terms energy: -248.910936 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -65.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -770.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.573242 (E_RNA) where: Base-Base interactions energy: -536.084 where: short stacking energy: -237.199 Base-Backbone interact. energy: -0.243 local terms energy: -234.245543 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -62.694 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -705.972816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.972816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.972816 (E_RNA) where: Base-Base interactions energy: -483.177 where: short stacking energy: -217.347 Base-Backbone interact. energy: 1.043 local terms energy: -223.839021 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -681.588762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.588762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.588762 (E_RNA) where: Base-Base interactions energy: -477.531 where: short stacking energy: -205.603 Base-Backbone interact. energy: 0.180 local terms energy: -204.237336 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -637.626480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.626480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.626480 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -185.063 Base-Backbone interact. energy: -0.710 local terms energy: -216.544617 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -47.677 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: 391 Temperature: 1.250000 Total energy: -524.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279411 (E_RNA) where: Base-Base interactions energy: -329.624 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.417 local terms energy: -194.238634 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -21.328 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -428.345997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.345997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.345997 (E_RNA) where: Base-Base interactions energy: -272.952 where: short stacking energy: -125.546 Base-Backbone interact. energy: 1.424 local terms energy: -156.818311 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -21.711 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -441.757623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.757623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.757623 (E_RNA) where: Base-Base interactions energy: -278.386 where: short stacking energy: -131.339 Base-Backbone interact. energy: -1.038 local terms energy: -162.333541 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -869.333529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.333529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.333529 (E_RNA) where: Base-Base interactions energy: -604.161 where: short stacking energy: -255.463 Base-Backbone interact. energy: -1.814 local terms energy: -263.357777 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -73.383 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -878.695763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.695763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.695763 (E_RNA) where: Base-Base interactions energy: -627.258 where: short stacking energy: -259.002 Base-Backbone interact. energy: -0.636 local terms energy: -250.800880 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -70.998 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -821.929185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.929185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.929185 (E_RNA) where: Base-Base interactions energy: -575.553 where: short stacking energy: -247.241 Base-Backbone interact. energy: -0.058 local terms energy: -246.317740 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -798.681879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.681879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.681879 (E_RNA) where: Base-Base interactions energy: -558.388 where: short stacking energy: -241.226 Base-Backbone interact. energy: -0.907 local terms energy: -239.387429 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -731.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.298283 (E_RNA) where: Base-Base interactions energy: -525.307 where: short stacking energy: -227.668 Base-Backbone interact. energy: -1.751 local terms energy: -204.240648 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -66.142 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -673.555515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.555515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.555515 (E_RNA) where: Base-Base interactions energy: -468.984 where: short stacking energy: -196.409 Base-Backbone interact. energy: -2.231 local terms energy: -202.340384 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -41.225 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -555.251503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251503 (E_RNA) where: Base-Base interactions energy: -371.745 where: short stacking energy: -157.900 Base-Backbone interact. energy: -1.181 local terms energy: -182.325695 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -31.565 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.434970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434970 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -182.093 Base-Backbone interact. energy: 1.701 local terms energy: -185.641664 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -438.235749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.235749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.235749 (E_RNA) where: Base-Base interactions energy: -264.920 where: short stacking energy: -124.359 Base-Backbone interact. energy: 0.884 local terms energy: -174.199487 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -28.834 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -429.493882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.493882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.493882 (E_RNA) where: Base-Base interactions energy: -280.691 where: short stacking energy: -107.458 Base-Backbone interact. energy: 0.589 local terms energy: -149.391778 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -870.356497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.356497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.356497 (E_RNA) where: Base-Base interactions energy: -606.436 where: short stacking energy: -231.240 Base-Backbone interact. energy: -1.717 local terms energy: -262.203170 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -872.292751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.292751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.292751 (E_RNA) where: Base-Base interactions energy: -613.952 where: short stacking energy: -263.303 Base-Backbone interact. energy: -1.704 local terms energy: -256.636464 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -79.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -811.267334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.267334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.267334 (E_RNA) where: Base-Base interactions energy: -580.073 where: short stacking energy: -246.881 Base-Backbone interact. energy: -2.768 local terms energy: -228.426678 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -65.195 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -784.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.114802 (E_RNA) where: Base-Base interactions energy: -534.178 where: short stacking energy: -251.426 Base-Backbone interact. energy: -1.980 local terms energy: -247.957424 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -73.298 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -724.944609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.944609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.944609 (E_RNA) where: Base-Base interactions energy: -502.950 where: short stacking energy: -232.910 Base-Backbone interact. energy: -0.218 local terms energy: -221.776091 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -68.354 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -682.181681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.181681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.181681 (E_RNA) where: Base-Base interactions energy: -473.431 where: short stacking energy: -203.576 Base-Backbone interact. energy: 0.912 local terms energy: -209.662803 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -555.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516380 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -162.681 Base-Backbone interact. energy: 0.094 local terms energy: -205.132023 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -568.605683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.605683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605683 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -168.030 Base-Backbone interact. energy: -2.666 local terms energy: -176.543844 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -34.497 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -445.874003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.874003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.874003 (E_RNA) where: Base-Base interactions energy: -297.868 where: short stacking energy: -150.241 Base-Backbone interact. energy: 2.900 local terms energy: -150.906578 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -413.143858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.143858 (E_RNA) where: Base-Base interactions energy: -246.298 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.482 local terms energy: -166.363993 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -883.286010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.286010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.286010 (E_RNA) where: Base-Base interactions energy: -614.174 where: short stacking energy: -271.263 Base-Backbone interact. energy: -1.098 local terms energy: -268.013284 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -849.923623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.923623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.923623 (E_RNA) where: Base-Base interactions energy: -582.911 where: short stacking energy: -245.162 Base-Backbone interact. energy: -2.055 local terms energy: -264.957107 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -819.987183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.987183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.987183 (E_RNA) where: Base-Base interactions energy: -570.643 where: short stacking energy: -246.217 Base-Backbone interact. energy: -1.796 local terms energy: -247.548073 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -794.631340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.631340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.631340 (E_RNA) where: Base-Base interactions energy: -524.117 where: short stacking energy: -247.526 Base-Backbone interact. energy: -0.031 local terms energy: -270.483606 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -74.751 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -747.877085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.877085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.877085 (E_RNA) where: Base-Base interactions energy: -523.987 where: short stacking energy: -236.042 Base-Backbone interact. energy: 4.995 local terms energy: -228.884801 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -66.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -653.623246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.623246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.623246 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -198.832 Base-Backbone interact. energy: -0.643 local terms energy: -201.680209 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -590.705179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705179 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -177.280 Base-Backbone interact. energy: -1.442 local terms energy: -182.087571 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -529.160309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.160309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160309 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -156.647 Base-Backbone interact. energy: -1.540 local terms energy: -176.809677 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -459.530040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.530040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.530040 (E_RNA) where: Base-Base interactions energy: -296.181 where: short stacking energy: -144.964 Base-Backbone interact. energy: 0.784 local terms energy: -164.133468 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -24.335 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -447.834222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.834222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.834222 (E_RNA) where: Base-Base interactions energy: -263.500 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.423 local terms energy: -183.910435 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -888.990660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.990660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.990660 (E_RNA) where: Base-Base interactions energy: -615.631 where: short stacking energy: -251.649 Base-Backbone interact. energy: -1.498 local terms energy: -271.862004 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -848.219138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.219138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.219138 (E_RNA) where: Base-Base interactions energy: -586.077 where: short stacking energy: -251.645 Base-Backbone interact. energy: -1.523 local terms energy: -260.618273 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -72.684 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -820.360107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.360107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.360107 (E_RNA) where: Base-Base interactions energy: -571.624 where: short stacking energy: -243.383 Base-Backbone interact. energy: -0.657 local terms energy: -248.078831 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -777.735190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.735190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.735190 (E_RNA) where: Base-Base interactions energy: -528.964 where: short stacking energy: -246.701 Base-Backbone interact. energy: -0.448 local terms energy: -248.323076 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -725.254437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.254437 (E_RNA) where: Base-Base interactions energy: -503.488 where: short stacking energy: -232.208 Base-Backbone interact. energy: -0.231 local terms energy: -221.536007 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -643.843428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.843428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.843428 (E_RNA) where: Base-Base interactions energy: -451.128 where: short stacking energy: -196.856 Base-Backbone interact. energy: -0.227 local terms energy: -192.488460 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -571.574938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574938 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -165.251 Base-Backbone interact. energy: -1.175 local terms energy: -185.471028 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -39.086 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -534.130587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.130587 (E_RNA) where: Base-Base interactions energy: -334.418 where: short stacking energy: -157.404 Base-Backbone interact. energy: -2.864 local terms energy: -196.848170 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -454.057452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.057452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.057452 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -135.928 Base-Backbone interact. energy: -3.528 local terms energy: -157.128759 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -25.262 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: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -417.940619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.940619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.940619 (E_RNA) where: Base-Base interactions energy: -275.712 where: short stacking energy: -118.460 Base-Backbone interact. energy: -2.348 local terms energy: -139.881427 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -16.335 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -860.295266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.295266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.295266 (E_RNA) where: Base-Base interactions energy: -592.879 where: short stacking energy: -243.508 Base-Backbone interact. energy: -0.854 local terms energy: -266.562916 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -73.223 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -867.440452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.440452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.440452 (E_RNA) where: Base-Base interactions energy: -600.172 where: short stacking energy: -245.736 Base-Backbone interact. energy: -2.054 local terms energy: -265.214095 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -80.950 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -821.866467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.866467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.866467 (E_RNA) where: Base-Base interactions energy: -580.592 where: short stacking energy: -240.292 Base-Backbone interact. energy: 1.466 local terms energy: -242.740726 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -787.930306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.930306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.930306 (E_RNA) where: Base-Base interactions energy: -551.980 where: short stacking energy: -246.476 Base-Backbone interact. energy: -1.039 local terms energy: -234.911284 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -76.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -731.262602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.262602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.262602 (E_RNA) where: Base-Base interactions energy: -492.152 where: short stacking energy: -213.451 Base-Backbone interact. energy: -1.039 local terms energy: -238.071520 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -664.378570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.378570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.378570 (E_RNA) where: Base-Base interactions energy: -458.047 where: short stacking energy: -202.622 Base-Backbone interact. energy: -0.328 local terms energy: -206.003314 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -46.701 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -609.653244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653244 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -189.848 Base-Backbone interact. energy: 2.619 local terms energy: -192.603368 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -531.865711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865711 (E_RNA) where: Base-Base interactions energy: -346.690 where: short stacking energy: -142.279 Base-Backbone interact. energy: -1.437 local terms energy: -183.739337 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -452.791463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.791463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.791463 (E_RNA) where: Base-Base interactions energy: -279.002 where: short stacking energy: -133.448 Base-Backbone interact. energy: 0.419 local terms energy: -174.208424 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -421.761973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.761973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.761973 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -140.267 Base-Backbone interact. energy: -1.310 local terms energy: -157.640476 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -28.730 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -874.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.984265 (E_RNA) where: Base-Base interactions energy: -602.378 where: short stacking energy: -251.829 Base-Backbone interact. energy: 0.401 local terms energy: -273.007457 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -872.509335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.509335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.509335 (E_RNA) where: Base-Base interactions energy: -600.484 where: short stacking energy: -260.895 Base-Backbone interact. energy: -0.646 local terms energy: -271.379627 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -79.630 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -818.541889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.541889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.541889 (E_RNA) where: Base-Base interactions energy: -559.770 where: short stacking energy: -239.411 Base-Backbone interact. energy: -0.871 local terms energy: -257.901084 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -763.372765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.372765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.372765 (E_RNA) where: Base-Base interactions energy: -524.334 where: short stacking energy: -236.492 Base-Backbone interact. energy: 0.455 local terms energy: -239.493015 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -62.467 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: 397 Temperature: 1.100000 Total energy: -723.988430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.988430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.988430 (E_RNA) where: Base-Base interactions energy: -497.170 where: short stacking energy: -231.281 Base-Backbone interact. energy: -0.791 local terms energy: -226.027609 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -603.890352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890352 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -191.946 Base-Backbone interact. energy: -1.508 local terms energy: -188.190068 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -627.905882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.905882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.905882 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -171.956 Base-Backbone interact. energy: 0.383 local terms energy: -210.402202 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -590.967407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.967407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967407 (E_RNA) where: Base-Base interactions energy: -391.617 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.542 local terms energy: -198.807869 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -451.303822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.303822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.303822 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -139.269 Base-Backbone interact. energy: -1.146 local terms energy: -142.544926 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -438.024571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.024571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.024571 (E_RNA) where: Base-Base interactions energy: -268.171 where: short stacking energy: -118.997 Base-Backbone interact. energy: -1.188 local terms energy: -168.665533 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -14.709 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -868.659645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.659645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.659645 (E_RNA) where: Base-Base interactions energy: -606.584 where: short stacking energy: -244.612 Base-Backbone interact. energy: -0.533 local terms energy: -261.543181 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -855.990888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.990888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.990888 (E_RNA) where: Base-Base interactions energy: -584.342 where: short stacking energy: -257.086 Base-Backbone interact. energy: -2.132 local terms energy: -269.516745 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -809.606600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.606600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.606600 (E_RNA) where: Base-Base interactions energy: -560.394 where: short stacking energy: -238.067 Base-Backbone interact. energy: -1.512 local terms energy: -247.701380 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -61.709 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -765.278922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.278922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.278922 (E_RNA) where: Base-Base interactions energy: -542.921 where: short stacking energy: -235.099 Base-Backbone interact. energy: 0.845 local terms energy: -223.202967 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -759.092791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.092791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.092791 (E_RNA) where: Base-Base interactions energy: -513.873 where: short stacking energy: -230.916 Base-Backbone interact. energy: -0.456 local terms energy: -244.763951 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -590.777595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777595 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -172.035 Base-Backbone interact. energy: 0.857 local terms energy: -207.477803 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -36.107 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -623.340509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.340509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.340509 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -184.759 Base-Backbone interact. energy: 1.435 local terms energy: -197.966473 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -35.987 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -525.323209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323209 (E_RNA) where: Base-Base interactions energy: -342.711 where: short stacking energy: -147.386 Base-Backbone interact. energy: 0.021 local terms energy: -182.633393 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -451.691140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.691140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.691140 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -116.354 Base-Backbone interact. energy: -2.104 local terms energy: -163.881340 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -20.874 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -440.378062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.378062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.378062 (E_RNA) where: Base-Base interactions energy: -275.284 where: short stacking energy: -135.052 Base-Backbone interact. energy: 0.279 local terms energy: -165.373027 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -875.559119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.559119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.559119 (E_RNA) where: Base-Base interactions energy: -604.984 where: short stacking energy: -253.986 Base-Backbone interact. energy: -1.217 local terms energy: -269.358416 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -869.186002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.186002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.186002 (E_RNA) where: Base-Base interactions energy: -609.152 where: short stacking energy: -268.378 Base-Backbone interact. energy: -1.491 local terms energy: -258.542281 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -77.793 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -807.636034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.636034 (E_RNA) where: Base-Base interactions energy: -574.699 where: short stacking energy: -246.084 Base-Backbone interact. energy: -0.292 local terms energy: -232.645036 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -769.374092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.374092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.374092 (E_RNA) where: Base-Base interactions energy: -539.008 where: short stacking energy: -229.937 Base-Backbone interact. energy: -0.793 local terms energy: -229.572584 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -64.055 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -735.550120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.550120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.550120 (E_RNA) where: Base-Base interactions energy: -501.216 where: short stacking energy: -228.611 Base-Backbone interact. energy: -0.781 local terms energy: -233.553277 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -577.210702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210702 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.990 local terms energy: -207.004444 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -614.764676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.764676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.764676 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -179.116 Base-Backbone interact. energy: -0.204 local terms energy: -210.196944 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -487.429832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.429832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.429832 (E_RNA) where: Base-Base interactions energy: -302.418 where: short stacking energy: -132.305 Base-Backbone interact. energy: -1.203 local terms energy: -183.809054 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -450.301374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.301374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.301374 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.363 local terms energy: -158.756375 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -409.421790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.421790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.421790 (E_RNA) where: Base-Base interactions energy: -275.465 where: short stacking energy: -125.246 Base-Backbone interact. energy: 0.906 local terms energy: -134.863098 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -874.693551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.693551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.693551 (E_RNA) where: Base-Base interactions energy: -612.163 where: short stacking energy: -249.320 Base-Backbone interact. energy: -0.649 local terms energy: -261.881099 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -887.234878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.234878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.234878 (E_RNA) where: Base-Base interactions energy: -621.654 where: short stacking energy: -267.709 Base-Backbone interact. energy: -0.471 local terms energy: -265.110175 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -75.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -812.651172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.651172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.651172 (E_RNA) where: Base-Base interactions energy: -561.399 where: short stacking energy: -237.418 Base-Backbone interact. energy: -0.433 local terms energy: -250.819221 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -67.681 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -783.968982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.968982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.968982 (E_RNA) where: Base-Base interactions energy: -540.918 where: short stacking energy: -233.607 Base-Backbone interact. energy: 1.018 local terms energy: -244.069501 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -75.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -733.050410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.050410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.050410 (E_RNA) where: Base-Base interactions energy: -498.320 where: short stacking energy: -203.824 Base-Backbone interact. energy: -0.745 local terms energy: -233.985880 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -593.861850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861850 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.919 local terms energy: -197.452930 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -37.298 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -629.064859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.064859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.064859 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -176.674 Base-Backbone interact. energy: 0.668 local terms energy: -205.290011 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -491.137740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.137740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.137740 (E_RNA) where: Base-Base interactions energy: -317.604 where: short stacking energy: -130.435 Base-Backbone interact. energy: 0.277 local terms energy: -173.810653 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -467.915975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.915975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.915975 (E_RNA) where: Base-Base interactions energy: -278.190 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.860 local terms energy: -188.865907 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -456.674405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.674405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.674405 (E_RNA) where: Base-Base interactions energy: -280.528 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.437 local terms energy: -175.709295 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -901.357030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.357030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.357030 (E_RNA) where: Base-Base interactions energy: -618.346 where: short stacking energy: -247.949 Base-Backbone interact. energy: -0.389 local terms energy: -282.621486 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -71.863 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -867.134894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.134894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.134894 (E_RNA) where: Base-Base interactions energy: -598.405 where: short stacking energy: -264.421 Base-Backbone interact. energy: -2.292 local terms energy: -266.438739 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -823.369131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.369131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.369131 (E_RNA) where: Base-Base interactions energy: -582.269 where: short stacking energy: -236.283 Base-Backbone interact. energy: -2.166 local terms energy: -238.934324 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -752.467734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.467734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.467734 (E_RNA) where: Base-Base interactions energy: -510.772 where: short stacking energy: -235.957 Base-Backbone interact. energy: -0.096 local terms energy: -241.600185 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -61.554 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -742.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.762974 (E_RNA) where: Base-Base interactions energy: -504.179 where: short stacking energy: -235.467 Base-Backbone interact. energy: 0.027 local terms energy: -238.611380 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -703.816878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.816878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.816878 (E_RNA) where: Base-Base interactions energy: -494.167 where: short stacking energy: -213.006 Base-Backbone interact. energy: -0.427 local terms energy: -209.223439 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -545.951747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951747 (E_RNA) where: Base-Base interactions energy: -372.720 where: short stacking energy: -152.184 Base-Backbone interact. energy: 0.640 local terms energy: -173.871109 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -31.508 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -476.975853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.975853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975853 (E_RNA) where: Base-Base interactions energy: -301.235 where: short stacking energy: -133.054 Base-Backbone interact. energy: 0.409 local terms energy: -176.149558 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -449.605968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.605968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605968 (E_RNA) where: Base-Base interactions energy: -281.242 where: short stacking energy: -132.936 Base-Backbone interact. energy: -1.432 local terms energy: -166.932531 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -28.940 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -428.307746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.307746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.307746 (E_RNA) where: Base-Base interactions energy: -257.738 where: short stacking energy: -112.920 Base-Backbone interact. energy: -1.336 local terms energy: -169.233415 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -880.651200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.651200 (E_RNA) where: Base-Base interactions energy: -619.050 where: short stacking energy: -247.357 Base-Backbone interact. energy: -1.931 local terms energy: -259.669957 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -72.183 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -862.084644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.084644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.084644 (E_RNA) where: Base-Base interactions energy: -596.396 where: short stacking energy: -239.622 Base-Backbone interact. energy: -2.700 local terms energy: -262.988771 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -74.285 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -817.209464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.209464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.209464 (E_RNA) where: Base-Base interactions energy: -562.716 where: short stacking energy: -243.105 Base-Backbone interact. energy: -1.122 local terms energy: -253.371629 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -747.036757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.036757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.036757 (E_RNA) where: Base-Base interactions energy: -507.867 where: short stacking energy: -222.610 Base-Backbone interact. energy: -0.539 local terms energy: -238.630625 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -59.464 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -710.770535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.770535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.770535 (E_RNA) where: Base-Base interactions energy: -496.487 where: short stacking energy: -212.354 Base-Backbone interact. energy: -0.770 local terms energy: -213.513820 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -711.720787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.720787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.720787 (E_RNA) where: Base-Base interactions energy: -493.598 where: short stacking energy: -208.608 Base-Backbone interact. energy: 0.271 local terms energy: -218.393980 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -567.408399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408399 (E_RNA) where: Base-Base interactions energy: -371.724 where: short stacking energy: -174.260 Base-Backbone interact. energy: -1.111 local terms energy: -194.573303 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -459.242591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.242591 (E_RNA) where: Base-Base interactions energy: -297.074 where: short stacking energy: -153.864 Base-Backbone interact. energy: 2.351 local terms energy: -164.520013 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -19.617 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -443.822136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.822136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.822136 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -137.118 Base-Backbone interact. energy: -1.016 local terms energy: -161.449845 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -19.609 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: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -413.297558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.297558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.297558 (E_RNA) where: Base-Base interactions energy: -252.198 where: short stacking energy: -107.636 Base-Backbone interact. energy: -1.726 local terms energy: -159.373428 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -5.540 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: 403 Temperature: 0.900000 Total energy: -866.196662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.196662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.196662 (E_RNA) where: Base-Base interactions energy: -611.364 where: short stacking energy: -249.112 Base-Backbone interact. energy: -1.053 local terms energy: -253.779719 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -852.186125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.186125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.186125 (E_RNA) where: Base-Base interactions energy: -600.407 where: short stacking energy: -247.113 Base-Backbone interact. energy: 0.269 local terms energy: -252.048547 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -822.050997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.050997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.050997 (E_RNA) where: Base-Base interactions energy: -580.251 where: short stacking energy: -241.750 Base-Backbone interact. energy: -0.765 local terms energy: -241.035096 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -67.822 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -764.339134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.339134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.339134 (E_RNA) where: Base-Base interactions energy: -519.482 where: short stacking energy: -220.954 Base-Backbone interact. energy: 1.334 local terms energy: -246.190776 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -715.044710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.044710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.044710 (E_RNA) where: Base-Base interactions energy: -488.282 where: short stacking energy: -201.414 Base-Backbone interact. energy: -0.094 local terms energy: -226.668018 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -692.332464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.332464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.332464 (E_RNA) where: Base-Base interactions energy: -478.976 where: short stacking energy: -198.370 Base-Backbone interact. energy: -0.022 local terms energy: -213.334266 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -559.949009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.949009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.949009 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -174.758 Base-Backbone interact. energy: 0.402 local terms energy: -186.107534 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -41.204 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -443.865576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.865576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.865576 (E_RNA) where: Base-Base interactions energy: -262.412 where: short stacking energy: -120.031 Base-Backbone interact. energy: -1.080 local terms energy: -180.373265 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -441.127174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.127174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.127174 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -126.186 Base-Backbone interact. energy: 1.582 local terms energy: -176.618628 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -468.422979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.422979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.422979 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.169 local terms energy: -186.091346 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -885.952427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.952427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.952427 (E_RNA) where: Base-Base interactions energy: -626.908 where: short stacking energy: -258.881 Base-Backbone interact. energy: -2.224 local terms energy: -256.820562 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -850.238643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.238643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.238643 (E_RNA) where: Base-Base interactions energy: -600.536 where: short stacking energy: -251.997 Base-Backbone interact. energy: -0.046 local terms energy: -249.656901 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -75.431 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -828.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.127717 (E_RNA) where: Base-Base interactions energy: -583.142 where: short stacking energy: -240.155 Base-Backbone interact. energy: -1.771 local terms energy: -243.215382 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -70.619 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -751.958385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.958385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.958385 (E_RNA) where: Base-Base interactions energy: -516.054 where: short stacking energy: -219.324 Base-Backbone interact. energy: -1.252 local terms energy: -234.652571 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -59.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -692.755014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.755014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.755014 (E_RNA) where: Base-Base interactions energy: -471.326 where: short stacking energy: -210.312 Base-Backbone interact. energy: -0.515 local terms energy: -220.914879 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -59.153 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -714.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.103443 (E_RNA) where: Base-Base interactions energy: -501.833 where: short stacking energy: -203.327 Base-Backbone interact. energy: -0.764 local terms energy: -211.506839 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -547.655414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.655414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655414 (E_RNA) where: Base-Base interactions energy: -363.268 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.883 local terms energy: -183.504615 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -25.549 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: 404 Temperature: 1.250000 Total energy: -468.508734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.508734 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.495 local terms energy: -172.780633 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -25.953 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -492.762208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.762208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762208 (E_RNA) where: Base-Base interactions energy: -300.701 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.926 local terms energy: -191.135658 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.528 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -410.694129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.694129 (E_RNA) where: Base-Base interactions energy: -244.907 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.561 local terms energy: -165.226515 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -906.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.382489 (E_RNA) where: Base-Base interactions energy: -625.549 where: short stacking energy: -263.431 Base-Backbone interact. energy: -2.319 local terms energy: -278.514370 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -77.454 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: 405 Temperature: 0.950000 Total energy: -829.761705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.761705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.761705 (E_RNA) where: Base-Base interactions energy: -567.826 where: short stacking energy: -255.044 Base-Backbone interact. energy: -0.661 local terms energy: -261.274443 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -840.940503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.940503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.940503 (E_RNA) where: Base-Base interactions energy: -592.865 where: short stacking energy: -249.486 Base-Backbone interact. energy: -0.754 local terms energy: -247.320830 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -754.105810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.105810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.105810 (E_RNA) where: Base-Base interactions energy: -515.650 where: short stacking energy: -227.603 Base-Backbone interact. energy: -1.838 local terms energy: -236.618308 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -709.263481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.263481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.263481 (E_RNA) where: Base-Base interactions energy: -503.641 where: short stacking energy: -217.287 Base-Backbone interact. energy: 0.024 local terms energy: -205.646251 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -59.862 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: 405 Temperature: 1.150000 Total energy: -698.412476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.412476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.412476 (E_RNA) where: Base-Base interactions energy: -479.960 where: short stacking energy: -197.837 Base-Backbone interact. energy: -0.258 local terms energy: -218.195133 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.912151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.912151 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -165.422 Base-Backbone interact. energy: -1.220 local terms energy: -178.380740 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -23.459 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -480.372009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.372009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.372009 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -157.453 Base-Backbone interact. energy: 0.947 local terms energy: -174.931125 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -20.999 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -444.038928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.038928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.038928 (E_RNA) where: Base-Base interactions energy: -263.345 where: short stacking energy: -137.615 Base-Backbone interact. energy: 0.472 local terms energy: -181.165883 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -22.498 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -421.702466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.702466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.702466 (E_RNA) where: Base-Base interactions energy: -276.666 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.640 local terms energy: -144.396565 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -860.782545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.782545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.782545 (E_RNA) where: Base-Base interactions energy: -600.377 where: short stacking energy: -263.011 Base-Backbone interact. energy: -0.402 local terms energy: -260.003639 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -68.987 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -859.946735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.946735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.946735 (E_RNA) where: Base-Base interactions energy: -600.699 where: short stacking energy: -238.981 Base-Backbone interact. energy: 0.174 local terms energy: -259.421888 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -826.510926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.510926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.510926 (E_RNA) where: Base-Base interactions energy: -574.090 where: short stacking energy: -231.611 Base-Backbone interact. energy: -0.910 local terms energy: -251.510425 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -757.932031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.932031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.932031 (E_RNA) where: Base-Base interactions energy: -532.879 where: short stacking energy: -240.802 Base-Backbone interact. energy: 2.006 local terms energy: -227.058483 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -736.761147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.761147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.761147 (E_RNA) where: Base-Base interactions energy: -503.890 where: short stacking energy: -205.314 Base-Backbone interact. energy: -1.042 local terms energy: -231.829312 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -692.512003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.512003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.512003 (E_RNA) where: Base-Base interactions energy: -474.880 where: short stacking energy: -203.367 Base-Backbone interact. energy: -0.106 local terms energy: -217.526589 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -559.167904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.167904 (E_RNA) where: Base-Base interactions energy: -358.299 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.389 local terms energy: -200.480215 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -44.875 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -477.826284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.826284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.826284 (E_RNA) where: Base-Base interactions energy: -298.943 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.040 local terms energy: -178.842779 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -28.247 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -438.109080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.109080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.109080 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -121.464 Base-Backbone interact. energy: 0.644 local terms energy: -173.336158 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -14.508 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -421.503318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.503318 (E_RNA) where: Base-Base interactions energy: -266.548 where: short stacking energy: -129.547 Base-Backbone interact. energy: 0.571 local terms energy: -155.526369 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -853.999744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.999744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.999744 (E_RNA) where: Base-Base interactions energy: -600.928 where: short stacking energy: -255.128 Base-Backbone interact. energy: -0.431 local terms energy: -252.640479 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -74.850 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: 407 Temperature: 0.950000 Total energy: -863.225758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.225758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.225758 (E_RNA) where: Base-Base interactions energy: -612.133 where: short stacking energy: -258.907 Base-Backbone interact. energy: -1.573 local terms energy: -249.519745 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -830.700601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.700601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.700601 (E_RNA) where: Base-Base interactions energy: -574.881 where: short stacking energy: -261.487 Base-Backbone interact. energy: -1.098 local terms energy: -254.720988 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -758.880931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.880931 (E_RNA) where: Base-Base interactions energy: -524.441 where: short stacking energy: -229.593 Base-Backbone interact. energy: -0.298 local terms energy: -234.141650 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -726.786288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.786288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.786288 (E_RNA) where: Base-Base interactions energy: -500.753 where: short stacking energy: -206.427 Base-Backbone interact. energy: -1.002 local terms energy: -225.031414 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -688.175876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.175876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.175876 (E_RNA) where: Base-Base interactions energy: -470.519 where: short stacking energy: -210.793 Base-Backbone interact. energy: 0.600 local terms energy: -218.257446 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -557.846397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846397 (E_RNA) where: Base-Base interactions energy: -365.168 where: short stacking energy: -162.522 Base-Backbone interact. energy: -1.523 local terms energy: -191.155260 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -31.615 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -474.235288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.235288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.235288 (E_RNA) where: Base-Base interactions energy: -311.529 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.438 local terms energy: -162.268454 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -496.776318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.776318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.776318 (E_RNA) where: Base-Base interactions energy: -332.542 where: short stacking energy: -152.643 Base-Backbone interact. energy: -2.203 local terms energy: -162.031659 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -404.244860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.244860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.244860 (E_RNA) where: Base-Base interactions energy: -241.439 where: short stacking energy: -113.732 Base-Backbone interact. energy: -1.086 local terms energy: -161.719861 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -861.640601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.640601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.640601 (E_RNA) where: Base-Base interactions energy: -619.407 where: short stacking energy: -261.658 Base-Backbone interact. energy: -1.214 local terms energy: -241.019289 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -72.064 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -821.623153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.623153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.623153 (E_RNA) where: Base-Base interactions energy: -572.043 where: short stacking energy: -242.801 Base-Backbone interact. energy: -0.167 local terms energy: -249.413721 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -829.571635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.571635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.571635 (E_RNA) where: Base-Base interactions energy: -578.437 where: short stacking energy: -240.999 Base-Backbone interact. energy: -0.877 local terms energy: -250.257875 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -71.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -736.769735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.769735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.769735 (E_RNA) where: Base-Base interactions energy: -507.627 where: short stacking energy: -233.245 Base-Backbone interact. energy: 0.504 local terms energy: -229.645928 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -739.813253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.813253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.813253 (E_RNA) where: Base-Base interactions energy: -510.604 where: short stacking energy: -206.497 Base-Backbone interact. energy: -1.651 local terms energy: -227.558640 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -697.652729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.652729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.652729 (E_RNA) where: Base-Base interactions energy: -484.356 where: short stacking energy: -204.358 Base-Backbone interact. energy: -0.719 local terms energy: -212.577801 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -54.211 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -582.437894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437894 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -176.974 Base-Backbone interact. energy: -0.443 local terms energy: -193.213791 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -470.498031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.498031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498031 (E_RNA) where: Base-Base interactions energy: -279.158 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.582 local terms energy: -190.757992 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -30.609 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -491.560438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.560438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.560438 (E_RNA) where: Base-Base interactions energy: -328.108 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.989 local terms energy: -162.463475 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -416.091706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.091706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.091706 (E_RNA) where: Base-Base interactions energy: -266.593 where: short stacking energy: -134.652 Base-Backbone interact. energy: -0.448 local terms energy: -149.049956 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -14.423 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -876.713331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.713331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.713331 (E_RNA) where: Base-Base interactions energy: -609.025 where: short stacking energy: -264.283 Base-Backbone interact. energy: -1.170 local terms energy: -266.518354 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -822.077242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.077242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.077242 (E_RNA) where: Base-Base interactions energy: -571.862 where: short stacking energy: -252.035 Base-Backbone interact. energy: -0.821 local terms energy: -249.393711 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -69.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -807.161940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.161940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.161940 (E_RNA) where: Base-Base interactions energy: -571.664 where: short stacking energy: -251.891 Base-Backbone interact. energy: -0.667 local terms energy: -234.830674 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -760.465508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.465508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.465508 (E_RNA) where: Base-Base interactions energy: -523.904 where: short stacking energy: -231.175 Base-Backbone interact. energy: -1.358 local terms energy: -235.203353 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -56.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -721.124292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.124292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.124292 (E_RNA) where: Base-Base interactions energy: -493.000 where: short stacking energy: -225.178 Base-Backbone interact. energy: -0.221 local terms energy: -227.902815 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -66.277 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -669.949250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.949250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.949250 (E_RNA) where: Base-Base interactions energy: -460.039 where: short stacking energy: -187.471 Base-Backbone interact. energy: -1.085 local terms energy: -208.825242 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -44.544 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -578.361149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361149 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -162.867 Base-Backbone interact. energy: 2.807 local terms energy: -201.259627 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -37.286 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -524.075582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075582 (E_RNA) where: Base-Base interactions energy: -337.922 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.281 local terms energy: -185.872973 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -450.930415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.930415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.930415 (E_RNA) where: Base-Base interactions energy: -286.191 where: short stacking energy: -129.402 Base-Backbone interact. energy: 2.070 local terms energy: -166.809599 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -423.657870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.657870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.657870 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.509 local terms energy: -160.855000 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -884.241393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.241393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.241393 (E_RNA) where: Base-Base interactions energy: -608.448 where: short stacking energy: -257.848 Base-Backbone interact. energy: -1.463 local terms energy: -274.329634 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -855.591227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.591227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.591227 (E_RNA) where: Base-Base interactions energy: -588.391 where: short stacking energy: -248.563 Base-Backbone interact. energy: 2.174 local terms energy: -269.374021 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -76.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -804.743861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.743861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.743861 (E_RNA) where: Base-Base interactions energy: -577.186 where: short stacking energy: -241.795 Base-Backbone interact. energy: -1.883 local terms energy: -225.675751 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -68.031 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -755.887225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.887225 (E_RNA) where: Base-Base interactions energy: -517.500 where: short stacking energy: -234.000 Base-Backbone interact. energy: -1.024 local terms energy: -237.363282 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -745.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.262918 (E_RNA) where: Base-Base interactions energy: -506.204 where: short stacking energy: -224.064 Base-Backbone interact. energy: -0.553 local terms energy: -238.505602 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -661.556183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.556183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.556183 (E_RNA) where: Base-Base interactions energy: -459.782 where: short stacking energy: -174.412 Base-Backbone interact. energy: 0.333 local terms energy: -202.106626 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -542.021572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021572 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -152.688 Base-Backbone interact. energy: -1.343 local terms energy: -190.442379 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -495.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200654 (E_RNA) where: Base-Base interactions energy: -331.893 where: short stacking energy: -156.015 Base-Backbone interact. energy: 3.117 local terms energy: -166.425186 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -453.459187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.459187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459187 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -126.915 Base-Backbone interact. energy: 0.435 local terms energy: -178.822623 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -449.074919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.074919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074919 (E_RNA) where: Base-Base interactions energy: -275.060 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.127 local terms energy: -173.888097 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -26.295 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -876.960053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.960053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.960053 (E_RNA) where: Base-Base interactions energy: -612.652 where: short stacking energy: -238.251 Base-Backbone interact. energy: -1.222 local terms energy: -263.086216 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -851.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.473056 (E_RNA) where: Base-Base interactions energy: -595.430 where: short stacking energy: -249.777 Base-Backbone interact. energy: -0.209 local terms energy: -255.834053 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -821.091338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.091338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.091338 (E_RNA) where: Base-Base interactions energy: -574.154 where: short stacking energy: -247.791 Base-Backbone interact. energy: -1.929 local terms energy: -245.008122 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -67.361 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -784.185763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.185763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.185763 (E_RNA) where: Base-Base interactions energy: -553.241 where: short stacking energy: -239.043 Base-Backbone interact. energy: -0.436 local terms energy: -230.509453 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -68.304 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: 411 Temperature: 1.100000 Total energy: -741.068025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.068025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.068025 (E_RNA) where: Base-Base interactions energy: -507.671 where: short stacking energy: -221.494 Base-Backbone interact. energy: -1.487 local terms energy: -231.910871 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -651.377637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.377637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.377637 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -192.720 Base-Backbone interact. energy: -2.537 local terms energy: -207.230551 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -556.661375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661375 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -174.659 Base-Backbone interact. energy: 0.782 local terms energy: -185.491047 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -519.138211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.138211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138211 (E_RNA) where: Base-Base interactions energy: -334.170 where: short stacking energy: -148.459 Base-Backbone interact. energy: -1.593 local terms energy: -183.375418 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -443.981555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.981555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.981555 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -130.906 Base-Backbone interact. energy: -0.710 local terms energy: -183.129577 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.556 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -452.084037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.084037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.084037 (E_RNA) where: Base-Base interactions energy: -283.979 where: short stacking energy: -125.350 Base-Backbone interact. energy: 0.037 local terms energy: -168.142290 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -24.110 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -892.583818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.583818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.583818 (E_RNA) where: Base-Base interactions energy: -628.655 where: short stacking energy: -265.314 Base-Backbone interact. energy: -1.289 local terms energy: -262.639900 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -830.876163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.876163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.876163 (E_RNA) where: Base-Base interactions energy: -584.559 where: short stacking energy: -248.564 Base-Backbone interact. energy: -0.320 local terms energy: -245.997890 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -815.104377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.104377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.104377 (E_RNA) where: Base-Base interactions energy: -563.946 where: short stacking energy: -242.197 Base-Backbone interact. energy: -2.205 local terms energy: -248.953364 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -70.674 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -767.540275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.540275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.540275 (E_RNA) where: Base-Base interactions energy: -512.967 where: short stacking energy: -229.557 Base-Backbone interact. energy: -0.413 local terms energy: -254.159837 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -72.102 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -752.883489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.883489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.883489 (E_RNA) where: Base-Base interactions energy: -509.872 where: short stacking energy: -223.089 Base-Backbone interact. energy: 2.140 local terms energy: -245.151731 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -617.560664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.560664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560664 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.771 local terms energy: -185.698286 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -561.453474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453474 (E_RNA) where: Base-Base interactions energy: -364.231 where: short stacking energy: -164.214 Base-Backbone interact. energy: -1.306 local terms energy: -195.917060 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -510.694634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.694634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.694634 (E_RNA) where: Base-Base interactions energy: -324.930 where: short stacking energy: -141.809 Base-Backbone interact. energy: 0.311 local terms energy: -186.075677 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -468.697764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.697764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.697764 (E_RNA) where: Base-Base interactions energy: -290.527 where: short stacking energy: -145.093 Base-Backbone interact. energy: 0.204 local terms energy: -178.374204 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -23.398 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -427.371138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.371138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.371138 (E_RNA) where: Base-Base interactions energy: -261.731 where: short stacking energy: -120.098 Base-Backbone interact. energy: -2.183 local terms energy: -163.456637 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -898.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.638499 (E_RNA) where: Base-Base interactions energy: -628.750 where: short stacking energy: -256.345 Base-Backbone interact. energy: -0.219 local terms energy: -269.669242 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -75.128 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: 413 Temperature: 0.950000 Total energy: -839.163470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.163470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.163470 (E_RNA) where: Base-Base interactions energy: -589.485 where: short stacking energy: -246.173 Base-Backbone interact. energy: -0.455 local terms energy: -249.223686 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -828.244180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.244180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.244180 (E_RNA) where: Base-Base interactions energy: -581.310 where: short stacking energy: -245.025 Base-Backbone interact. energy: -0.140 local terms energy: -246.794313 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -757.514851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.514851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.514851 (E_RNA) where: Base-Base interactions energy: -528.905 where: short stacking energy: -239.286 Base-Backbone interact. energy: -1.797 local terms energy: -226.812324 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -740.450390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.450390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.450390 (E_RNA) where: Base-Base interactions energy: -522.118 where: short stacking energy: -216.697 Base-Backbone interact. energy: -2.150 local terms energy: -216.181975 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -57.478 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -653.379012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.379012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.379012 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -200.727 Base-Backbone interact. energy: -1.665 local terms energy: -203.900381 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -597.285387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285387 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -178.793 Base-Backbone interact. energy: -0.246 local terms energy: -196.409962 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -37.154 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -462.507418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.507418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.507418 (E_RNA) where: Base-Base interactions energy: -293.680 where: short stacking energy: -148.537 Base-Backbone interact. energy: -1.571 local terms energy: -167.256019 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -24.528 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -444.542721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.542721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542721 (E_RNA) where: Base-Base interactions energy: -272.678 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.929 local terms energy: -170.935864 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -16.956 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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -421.434815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.434815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.434815 (E_RNA) where: Base-Base interactions energy: -264.494 where: short stacking energy: -118.789 Base-Backbone interact. energy: 0.111 local terms energy: -157.051486 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -17.889 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -886.775218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.775218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.775218 (E_RNA) where: Base-Base interactions energy: -606.688 where: short stacking energy: -259.517 Base-Backbone interact. energy: -0.959 local terms energy: -279.128393 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -77.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -843.183958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.183958 (E_RNA) where: Base-Base interactions energy: -587.258 where: short stacking energy: -249.099 Base-Backbone interact. energy: 0.668 local terms energy: -256.593825 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -842.027291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.027291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.027291 (E_RNA) where: Base-Base interactions energy: -582.983 where: short stacking energy: -239.862 Base-Backbone interact. energy: -1.207 local terms energy: -257.837763 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -770.550668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.550668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.550668 (E_RNA) where: Base-Base interactions energy: -528.877 where: short stacking energy: -243.161 Base-Backbone interact. energy: -1.560 local terms energy: -240.113861 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -69.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -725.003487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.003487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.003487 (E_RNA) where: Base-Base interactions energy: -511.117 where: short stacking energy: -210.261 Base-Backbone interact. energy: -3.096 local terms energy: -210.790581 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -51.102 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -654.884224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.884224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.884224 (E_RNA) where: Base-Base interactions energy: -454.610 where: short stacking energy: -190.452 Base-Backbone interact. energy: -0.675 local terms energy: -199.599518 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -547.463850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.463850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463850 (E_RNA) where: Base-Base interactions energy: -350.933 where: short stacking energy: -161.129 Base-Backbone interact. energy: 1.005 local terms energy: -197.535329 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -37.420 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -513.741192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.741192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741192 (E_RNA) where: Base-Base interactions energy: -326.945 where: short stacking energy: -161.067 Base-Backbone interact. energy: -1.044 local terms energy: -185.752790 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -454.443008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.443008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.443008 (E_RNA) where: Base-Base interactions energy: -288.092 where: short stacking energy: -134.344 Base-Backbone interact. energy: -2.099 local terms energy: -164.251740 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -406.120550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.120550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.120550 (E_RNA) where: Base-Base interactions energy: -267.095 where: short stacking energy: -133.226 Base-Backbone interact. energy: 8.001 local terms energy: -147.026101 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -8.378 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -879.436800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.436800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.436800 (E_RNA) where: Base-Base interactions energy: -625.712 where: short stacking energy: -255.341 Base-Backbone interact. energy: -1.204 local terms energy: -252.520787 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -73.439 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -845.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.933526 (E_RNA) where: Base-Base interactions energy: -586.883 where: short stacking energy: -248.422 Base-Backbone interact. energy: 0.160 local terms energy: -259.210786 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -835.787226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.787226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.787226 (E_RNA) where: Base-Base interactions energy: -594.519 where: short stacking energy: -262.623 Base-Backbone interact. energy: -0.079 local terms energy: -241.189729 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -71.158 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: 415 Temperature: 1.050000 Total energy: -764.342106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.342106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.342106 (E_RNA) where: Base-Base interactions energy: -540.531 where: short stacking energy: -227.459 Base-Backbone interact. energy: -0.620 local terms energy: -223.190420 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -723.156693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.156693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.156693 (E_RNA) where: Base-Base interactions energy: -493.601 where: short stacking energy: -201.946 Base-Backbone interact. energy: -0.570 local terms energy: -228.985391 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -693.947418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.947418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.947418 (E_RNA) where: Base-Base interactions energy: -467.896 where: short stacking energy: -210.523 Base-Backbone interact. energy: -1.096 local terms energy: -224.956222 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -58.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -544.279942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279942 (E_RNA) where: Base-Base interactions energy: -355.859 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.606 local terms energy: -187.815627 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -37.459 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -516.738158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.738158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.738158 (E_RNA) where: Base-Base interactions energy: -324.970 where: short stacking energy: -163.407 Base-Backbone interact. energy: 2.545 local terms energy: -194.313137 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -41.127 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -459.425287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.425287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.425287 (E_RNA) where: Base-Base interactions energy: -277.417 where: short stacking energy: -137.365 Base-Backbone interact. energy: -0.415 local terms energy: -181.593486 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -27.257 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -426.357151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.357151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.357151 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -118.583 Base-Backbone interact. energy: -2.941 local terms energy: -159.743427 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -867.529136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.529136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.529136 (E_RNA) where: Base-Base interactions energy: -613.669 where: short stacking energy: -261.648 Base-Backbone interact. energy: -2.098 local terms energy: -251.762489 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -72.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -838.883097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.883097 (E_RNA) where: Base-Base interactions energy: -604.386 where: short stacking energy: -254.286 Base-Backbone interact. energy: -0.905 local terms energy: -233.592324 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -69.167 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: 416 Temperature: 1.000000 Total energy: -816.313270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.313270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.313270 (E_RNA) where: Base-Base interactions energy: -568.173 where: short stacking energy: -245.984 Base-Backbone interact. energy: 0.532 local terms energy: -248.671888 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -759.786743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.786743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.786743 (E_RNA) where: Base-Base interactions energy: -522.542 where: short stacking energy: -220.090 Base-Backbone interact. energy: -2.349 local terms energy: -234.895653 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -720.064284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.064284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.064284 (E_RNA) where: Base-Base interactions energy: -483.154 where: short stacking energy: -206.903 Base-Backbone interact. energy: -0.179 local terms energy: -236.730839 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -703.559286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.559286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.559286 (E_RNA) where: Base-Base interactions energy: -492.692 where: short stacking energy: -208.513 Base-Backbone interact. energy: -0.106 local terms energy: -210.761742 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -541.768170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.768170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768170 (E_RNA) where: Base-Base interactions energy: -354.879 where: short stacking energy: -168.634 Base-Backbone interact. energy: -2.088 local terms energy: -184.801296 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -473.697474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.697474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.697474 (E_RNA) where: Base-Base interactions energy: -315.442 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.531 local terms energy: -157.724506 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -25.561 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -478.722657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.722657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722657 (E_RNA) where: Base-Base interactions energy: -320.805 where: short stacking energy: -145.670 Base-Backbone interact. energy: -1.674 local terms energy: -156.244314 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -417.168783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.168783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.168783 (E_RNA) where: Base-Base interactions energy: -242.291 where: short stacking energy: -110.982 Base-Backbone interact. energy: -1.476 local terms energy: -173.401773 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -864.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.952360 (E_RNA) where: Base-Base interactions energy: -606.287 where: short stacking energy: -262.161 Base-Backbone interact. energy: 1.210 local terms energy: -259.874890 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -833.038915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.038915 (E_RNA) where: Base-Base interactions energy: -583.889 where: short stacking energy: -249.840 Base-Backbone interact. energy: -0.230 local terms energy: -248.920053 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -817.405460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.405460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.405460 (E_RNA) where: Base-Base interactions energy: -558.857 where: short stacking energy: -247.949 Base-Backbone interact. energy: -0.840 local terms energy: -257.707767 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -768.694548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.694548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.694548 (E_RNA) where: Base-Base interactions energy: -532.704 where: short stacking energy: -235.133 Base-Backbone interact. energy: -0.154 local terms energy: -235.836984 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -738.775076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.775076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.775076 (E_RNA) where: Base-Base interactions energy: -509.591 where: short stacking energy: -237.533 Base-Backbone interact. energy: -1.186 local terms energy: -227.998201 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -65.410 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -706.100779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.100779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.100779 (E_RNA) where: Base-Base interactions energy: -496.316 where: short stacking energy: -205.141 Base-Backbone interact. energy: -0.742 local terms energy: -209.042782 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -585.501604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501604 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.723 local terms energy: -193.961473 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -488.415925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.415925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.415925 (E_RNA) where: Base-Base interactions energy: -313.727 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.285 local terms energy: -174.404550 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -441.145800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.145800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.145800 (E_RNA) where: Base-Base interactions energy: -276.831 where: short stacking energy: -141.846 Base-Backbone interact. energy: 0.175 local terms energy: -164.490058 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -405.727828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.727828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.727828 (E_RNA) where: Base-Base interactions energy: -259.312 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.180 local terms energy: -146.236145 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -19.164 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -855.259491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.259491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.259491 (E_RNA) where: Base-Base interactions energy: -586.283 where: short stacking energy: -233.782 Base-Backbone interact. energy: 0.273 local terms energy: -269.249007 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -864.608250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.608250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.608250 (E_RNA) where: Base-Base interactions energy: -599.984 where: short stacking energy: -254.441 Base-Backbone interact. energy: -1.694 local terms energy: -262.929892 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -71.586 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -817.085126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.085126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.085126 (E_RNA) where: Base-Base interactions energy: -571.355 where: short stacking energy: -255.625 Base-Backbone interact. energy: -0.356 local terms energy: -245.373639 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -788.835959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.835959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.835959 (E_RNA) where: Base-Base interactions energy: -547.401 where: short stacking energy: -240.614 Base-Backbone interact. energy: -0.653 local terms energy: -240.782194 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -728.357153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.357153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.357153 (E_RNA) where: Base-Base interactions energy: -514.740 where: short stacking energy: -229.330 Base-Backbone interact. energy: 0.362 local terms energy: -213.978818 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -685.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.930254 (E_RNA) where: Base-Base interactions energy: -475.038 where: short stacking energy: -199.805 Base-Backbone interact. energy: -1.025 local terms energy: -209.866597 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -552.773366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773366 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -175.030 Base-Backbone interact. energy: 6.757 local terms energy: -196.722057 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -467.362942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.362942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.362942 (E_RNA) where: Base-Base interactions energy: -292.598 where: short stacking energy: -128.894 Base-Backbone interact. energy: -1.042 local terms energy: -173.722329 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -434.185052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185052 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -127.044 Base-Backbone interact. energy: -1.137 local terms energy: -175.051091 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -408.036926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.036926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.036926 (E_RNA) where: Base-Base interactions energy: -243.038 where: short stacking energy: -102.495 Base-Backbone interact. energy: 1.244 local terms energy: -166.242813 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -860.339862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.339862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.339862 (E_RNA) where: Base-Base interactions energy: -596.852 where: short stacking energy: -257.858 Base-Backbone interact. energy: -2.029 local terms energy: -261.458654 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -77.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -860.394906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.394906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.394906 (E_RNA) where: Base-Base interactions energy: -609.542 where: short stacking energy: -259.415 Base-Backbone interact. energy: -2.533 local terms energy: -248.319061 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -77.445 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -801.550683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.550683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.550683 (E_RNA) where: Base-Base interactions energy: -554.017 where: short stacking energy: -229.119 Base-Backbone interact. energy: -0.278 local terms energy: -247.255575 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -72.060 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -780.445994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.445994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.445994 (E_RNA) where: Base-Base interactions energy: -543.699 where: short stacking energy: -240.210 Base-Backbone interact. energy: 0.039 local terms energy: -236.785651 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -71.041 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -723.220687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.220687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.220687 (E_RNA) where: Base-Base interactions energy: -507.023 where: short stacking energy: -227.774 Base-Backbone interact. energy: 0.338 local terms energy: -216.535082 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -676.645749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.645749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.645749 (E_RNA) where: Base-Base interactions energy: -468.720 where: short stacking energy: -199.602 Base-Backbone interact. energy: -0.644 local terms energy: -207.281885 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -564.797317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797317 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.265 local terms energy: -179.854390 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -470.116857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.116857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.116857 (E_RNA) where: Base-Base interactions energy: -292.196 where: short stacking energy: -142.533 Base-Backbone interact. energy: 3.529 local terms energy: -181.450350 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -28.856 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -422.568898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.568898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.568898 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -116.506 Base-Backbone interact. energy: 1.319 local terms energy: -157.724692 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -426.555440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.555440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.555440 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -110.775 Base-Backbone interact. energy: -1.068 local terms energy: -175.554911 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -896.128687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.128687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.128687 (E_RNA) where: Base-Base interactions energy: -620.694 where: short stacking energy: -255.769 Base-Backbone interact. energy: -2.308 local terms energy: -273.127644 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -78.009 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -849.947991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.947991 (E_RNA) where: Base-Base interactions energy: -589.822 where: short stacking energy: -244.596 Base-Backbone interact. energy: -0.543 local terms energy: -259.582730 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -817.197979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.197979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.197979 (E_RNA) where: Base-Base interactions energy: -558.163 where: short stacking energy: -249.866 Base-Backbone interact. energy: -0.563 local terms energy: -258.472317 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -776.716482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.716482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.716482 (E_RNA) where: Base-Base interactions energy: -542.448 where: short stacking energy: -225.500 Base-Backbone interact. energy: -0.435 local terms energy: -233.833421 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -743.618906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.618906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.618906 (E_RNA) where: Base-Base interactions energy: -516.926 where: short stacking energy: -222.113 Base-Backbone interact. energy: -1.312 local terms energy: -225.381086 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -677.240003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.240003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.240003 (E_RNA) where: Base-Base interactions energy: -452.544 where: short stacking energy: -192.628 Base-Backbone interact. energy: 0.920 local terms energy: -225.615814 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -537.898204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.898204 (E_RNA) where: Base-Base interactions energy: -346.350 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.909 local terms energy: -190.639549 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -29.586 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -500.445748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.445748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.445748 (E_RNA) where: Base-Base interactions energy: -316.802 where: short stacking energy: -166.746 Base-Backbone interact. energy: 1.123 local terms energy: -184.766423 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -31.134 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -445.681714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.681714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.681714 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -119.525 Base-Backbone interact. energy: -1.554 local terms energy: -173.852277 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -14.822 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -434.296240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.296240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.296240 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -131.803 Base-Backbone interact. energy: 1.500 local terms energy: -166.472078 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -885.272776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.272776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.272776 (E_RNA) where: Base-Base interactions energy: -617.248 where: short stacking energy: -253.933 Base-Backbone interact. energy: -2.009 local terms energy: -266.015520 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -73.610 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -860.410605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.410605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.410605 (E_RNA) where: Base-Base interactions energy: -601.545 where: short stacking energy: -254.297 Base-Backbone interact. energy: -1.505 local terms energy: -257.360064 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -800.711552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.711552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.711552 (E_RNA) where: Base-Base interactions energy: -557.297 where: short stacking energy: -244.515 Base-Backbone interact. energy: 1.301 local terms energy: -244.715242 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -788.394417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.394417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.394417 (E_RNA) where: Base-Base interactions energy: -551.613 where: short stacking energy: -238.540 Base-Backbone interact. energy: -1.051 local terms energy: -235.730323 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -738.563528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.563528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.563528 (E_RNA) where: Base-Base interactions energy: -498.295 where: short stacking energy: -213.182 Base-Backbone interact. energy: -1.937 local terms energy: -238.331449 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -694.596856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.596856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.596856 (E_RNA) where: Base-Base interactions energy: -469.958 where: short stacking energy: -202.991 Base-Backbone interact. energy: -0.601 local terms energy: -224.038064 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -511.978072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.978072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978072 (E_RNA) where: Base-Base interactions energy: -319.214 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.056 local terms energy: -192.707845 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -466.255018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.255018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.255018 (E_RNA) where: Base-Base interactions energy: -286.977 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.263 local terms energy: -179.014601 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -36.008 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: 421 Temperature: 1.300000 Total energy: -455.912332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912332 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -130.151 Base-Backbone interact. energy: 0.818 local terms energy: -160.679654 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -19.845 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -428.021810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.021810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.021810 (E_RNA) where: Base-Base interactions energy: -266.699 where: short stacking energy: -141.894 Base-Backbone interact. energy: 0.532 local terms energy: -161.854740 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -867.608752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.608752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.608752 (E_RNA) where: Base-Base interactions energy: -609.415 where: short stacking energy: -264.608 Base-Backbone interact. energy: 1.495 local terms energy: -259.689645 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -75.221 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -836.238410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.238410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.238410 (E_RNA) where: Base-Base interactions energy: -579.152 where: short stacking energy: -242.172 Base-Backbone interact. energy: -0.220 local terms energy: -256.865743 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -71.976 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -820.072245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.072245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.072245 (E_RNA) where: Base-Base interactions energy: -556.603 where: short stacking energy: -249.310 Base-Backbone interact. energy: -0.290 local terms energy: -263.179057 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -769.469340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.469340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.469340 (E_RNA) where: Base-Base interactions energy: -529.179 where: short stacking energy: -224.956 Base-Backbone interact. energy: -1.300 local terms energy: -238.990750 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -739.151489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.151489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.151489 (E_RNA) where: Base-Base interactions energy: -505.798 where: short stacking energy: -221.944 Base-Backbone interact. energy: -2.102 local terms energy: -231.251767 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -696.488244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.488244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.488244 (E_RNA) where: Base-Base interactions energy: -481.977 where: short stacking energy: -211.256 Base-Backbone interact. energy: -0.504 local terms energy: -214.006930 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -510.133070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.133070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.133070 (E_RNA) where: Base-Base interactions energy: -331.629 where: short stacking energy: -148.490 Base-Backbone interact. energy: -1.167 local terms energy: -177.336307 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -504.299094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.299094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.299094 (E_RNA) where: Base-Base interactions energy: -338.946 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.797 local terms energy: -164.555951 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -472.625047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.625047 (E_RNA) where: Base-Base interactions energy: -294.931 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.749 local terms energy: -176.945915 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -426.215827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.215827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.215827 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.105 local terms energy: -164.798776 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -894.419976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.419976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.419976 (E_RNA) where: Base-Base interactions energy: -625.908 where: short stacking energy: -259.748 Base-Backbone interact. energy: -1.330 local terms energy: -267.181191 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -77.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -845.883869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.883869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.883869 (E_RNA) where: Base-Base interactions energy: -585.314 where: short stacking energy: -243.048 Base-Backbone interact. energy: 1.990 local terms energy: -262.559058 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -71.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -806.537533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.537533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.537533 (E_RNA) where: Base-Base interactions energy: -543.817 where: short stacking energy: -246.886 Base-Backbone interact. energy: -1.091 local terms energy: -261.629212 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -767.546216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.546216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.546216 (E_RNA) where: Base-Base interactions energy: -543.588 where: short stacking energy: -230.022 Base-Backbone interact. energy: -0.170 local terms energy: -223.787938 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -710.572079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.572079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.572079 (E_RNA) where: Base-Base interactions energy: -478.993 where: short stacking energy: -203.775 Base-Backbone interact. energy: -1.410 local terms energy: -230.169741 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -694.008428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.008428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.008428 (E_RNA) where: Base-Base interactions energy: -475.251 where: short stacking energy: -194.678 Base-Backbone interact. energy: -2.039 local terms energy: -216.717861 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -52.124 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -505.270148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.270148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.270148 (E_RNA) where: Base-Base interactions energy: -319.430 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.290 local terms energy: -185.550423 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -24.279 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -514.183052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183052 (E_RNA) where: Base-Base interactions energy: -340.316 where: short stacking energy: -143.927 Base-Backbone interact. energy: -1.725 local terms energy: -172.141324 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -19.273 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: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -450.294834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.294834 (E_RNA) where: Base-Base interactions energy: -292.030 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.817 local terms energy: -157.447961 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -399.503259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.503259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.503259 (E_RNA) where: Base-Base interactions energy: -234.349 where: short stacking energy: -106.068 Base-Backbone interact. energy: 1.014 local terms energy: -166.168379 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -903.236781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.236781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.236781 (E_RNA) where: Base-Base interactions energy: -637.148 where: short stacking energy: -266.987 Base-Backbone interact. energy: -3.955 local terms energy: -262.133768 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -78.009 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -837.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.841615 (E_RNA) where: Base-Base interactions energy: -587.062 where: short stacking energy: -264.417 Base-Backbone interact. energy: 0.247 local terms energy: -251.026069 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -792.581348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.581348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.581348 (E_RNA) where: Base-Base interactions energy: -543.608 where: short stacking energy: -239.094 Base-Backbone interact. energy: 0.104 local terms energy: -249.077413 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -68.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -772.313974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.313974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.313974 (E_RNA) where: Base-Base interactions energy: -542.242 where: short stacking energy: -239.400 Base-Backbone interact. energy: -0.068 local terms energy: -230.003910 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -71.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -750.717444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.717444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.717444 (E_RNA) where: Base-Base interactions energy: -519.685 where: short stacking energy: -228.885 Base-Backbone interact. energy: 1.517 local terms energy: -232.549388 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -60.412 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -687.846356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.846356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.846356 (E_RNA) where: Base-Base interactions energy: -458.532 where: short stacking energy: -198.102 Base-Backbone interact. energy: -2.161 local terms energy: -227.153149 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.740384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740384 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -151.254 Base-Backbone interact. energy: -2.209 local terms energy: -202.843227 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -488.431889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.431889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431889 (E_RNA) where: Base-Base interactions energy: -302.102 where: short stacking energy: -164.149 Base-Backbone interact. energy: 0.053 local terms energy: -186.382801 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -27.616 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -447.004714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.004714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.004714 (E_RNA) where: Base-Base interactions energy: -289.629 where: short stacking energy: -127.208 Base-Backbone interact. energy: 0.576 local terms energy: -157.952274 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -386.743741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743741 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -122.988 Base-Backbone interact. energy: 0.858 local terms energy: -126.885818 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -11.492 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -892.203814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.203814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.203814 (E_RNA) where: Base-Base interactions energy: -618.156 where: short stacking energy: -263.629 Base-Backbone interact. energy: -2.157 local terms energy: -271.890813 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -78.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -843.697967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.697967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.697967 (E_RNA) where: Base-Base interactions energy: -584.359 where: short stacking energy: -254.167 Base-Backbone interact. energy: -1.977 local terms energy: -257.361743 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -72.520 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: 425 Temperature: 1.000000 Total energy: -805.913244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.913244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.913244 (E_RNA) where: Base-Base interactions energy: -565.425 where: short stacking energy: -247.524 Base-Backbone interact. energy: -1.137 local terms energy: -239.351646 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -756.445878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.445878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.445878 (E_RNA) where: Base-Base interactions energy: -531.660 where: short stacking energy: -241.443 Base-Backbone interact. energy: 0.148 local terms energy: -224.934109 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -791.422265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.422265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.422265 (E_RNA) where: Base-Base interactions energy: -553.334 where: short stacking energy: -237.518 Base-Backbone interact. energy: -0.555 local terms energy: -237.533096 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -69.377 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -668.444896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.444896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.444896 (E_RNA) where: Base-Base interactions energy: -477.734 where: short stacking energy: -183.380 Base-Backbone interact. energy: -0.138 local terms energy: -190.572693 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -580.745457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745457 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.633 local terms energy: -197.796647 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -32.121 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -471.163085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.163085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.163085 (E_RNA) where: Base-Base interactions energy: -300.146 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.064 local terms energy: -170.952375 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -22.554 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -430.565864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.565864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.565864 (E_RNA) where: Base-Base interactions energy: -260.283 where: short stacking energy: -113.705 Base-Backbone interact. energy: 0.768 local terms energy: -171.050687 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -14.541 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -416.929319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.929319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929319 (E_RNA) where: Base-Base interactions energy: -247.432 where: short stacking energy: -105.725 Base-Backbone interact. energy: -1.052 local terms energy: -168.445093 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -880.460613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.460613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.460613 (E_RNA) where: Base-Base interactions energy: -615.105 where: short stacking energy: -263.689 Base-Backbone interact. energy: -1.726 local terms energy: -263.630500 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -73.020 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -854.855977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.855977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.855977 (E_RNA) where: Base-Base interactions energy: -589.033 where: short stacking energy: -258.436 Base-Backbone interact. energy: -1.286 local terms energy: -264.537527 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -75.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -791.546612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.546612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.546612 (E_RNA) where: Base-Base interactions energy: -542.249 where: short stacking energy: -239.422 Base-Backbone interact. energy: -2.848 local terms energy: -246.450508 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -763.820385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.820385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.820385 (E_RNA) where: Base-Base interactions energy: -516.949 where: short stacking energy: -232.992 Base-Backbone interact. energy: -1.347 local terms energy: -245.524426 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -70.681 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -767.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.688249 (E_RNA) where: Base-Base interactions energy: -539.150 where: short stacking energy: -220.507 Base-Backbone interact. energy: -0.495 local terms energy: -228.043237 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -705.963722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.963722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.963722 (E_RNA) where: Base-Base interactions energy: -475.926 where: short stacking energy: -201.178 Base-Backbone interact. energy: -2.544 local terms energy: -227.493924 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -591.372824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372824 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -183.808 Base-Backbone interact. energy: -1.737 local terms energy: -200.479634 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -41.191 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: 426 Temperature: 1.250000 Total energy: -485.533548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.533548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.533548 (E_RNA) where: Base-Base interactions energy: -294.511 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.620 local terms energy: -190.402716 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -431.438748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.438748 (E_RNA) where: Base-Base interactions energy: -262.513 where: short stacking energy: -129.039 Base-Backbone interact. energy: -1.085 local terms energy: -167.840052 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -22.724 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -425.649805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.649805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.649805 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -130.539 Base-Backbone interact. energy: 2.697 local terms energy: -165.149401 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -884.169878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.169878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.169878 (E_RNA) where: Base-Base interactions energy: -625.752 where: short stacking energy: -268.849 Base-Backbone interact. energy: -1.822 local terms energy: -256.596150 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -864.389983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.389983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.389983 (E_RNA) where: Base-Base interactions energy: -596.169 where: short stacking energy: -247.015 Base-Backbone interact. energy: -2.040 local terms energy: -266.181017 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -794.126471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.126471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.126471 (E_RNA) where: Base-Base interactions energy: -553.360 where: short stacking energy: -255.765 Base-Backbone interact. energy: 0.868 local terms energy: -241.634782 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -776.287490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.287490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.287490 (E_RNA) where: Base-Base interactions energy: -529.475 where: short stacking energy: -237.020 Base-Backbone interact. energy: -1.004 local terms energy: -245.808777 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -724.905325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.905325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.905325 (E_RNA) where: Base-Base interactions energy: -500.504 where: short stacking energy: -207.396 Base-Backbone interact. energy: 0.269 local terms energy: -224.670855 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -54.175 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -690.788036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.788036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.788036 (E_RNA) where: Base-Base interactions energy: -485.234 where: short stacking energy: -213.416 Base-Backbone interact. energy: 2.554 local terms energy: -208.108458 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -577.252443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.252443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252443 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.889 local terms energy: -181.933456 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -443.802448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.802448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.802448 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -145.243 Base-Backbone interact. energy: 1.538 local terms energy: -154.963903 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -22.758 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: 427 Temperature: 1.300000 Total energy: -461.364891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.364891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.364891 (E_RNA) where: Base-Base interactions energy: -294.790 where: short stacking energy: -142.221 Base-Backbone interact. energy: 8.338 local terms energy: -174.912929 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -20.545 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -434.208104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.208104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.208104 (E_RNA) where: Base-Base interactions energy: -280.829 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.963 local terms energy: -152.416356 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -878.765211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.765211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.765211 (E_RNA) where: Base-Base interactions energy: -610.012 where: short stacking energy: -262.064 Base-Backbone interact. energy: -0.611 local terms energy: -268.142199 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -81.399 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -844.450542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.450542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.450542 (E_RNA) where: Base-Base interactions energy: -579.970 where: short stacking energy: -247.778 Base-Backbone interact. energy: -1.230 local terms energy: -263.250810 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -783.241652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.241652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.241652 (E_RNA) where: Base-Base interactions energy: -544.556 where: short stacking energy: -236.279 Base-Backbone interact. energy: -0.474 local terms energy: -238.212098 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -785.686780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.686780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.686780 (E_RNA) where: Base-Base interactions energy: -555.650 where: short stacking energy: -225.982 Base-Backbone interact. energy: -0.231 local terms energy: -229.805857 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -727.584340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.584340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.584340 (E_RNA) where: Base-Base interactions energy: -513.628 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.174 local terms energy: -213.782570 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -664.425424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.425424 (E_RNA) where: Base-Base interactions energy: -470.868 where: short stacking energy: -192.984 Base-Backbone interact. energy: 4.331 local terms energy: -197.888407 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -611.416563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.416563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.416563 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -183.462 Base-Backbone interact. energy: -0.963 local terms energy: -202.845601 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -469.367695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.367695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367695 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -147.035 Base-Backbone interact. energy: 0.839 local terms energy: -170.697086 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -482.289990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.289990 (E_RNA) where: Base-Base interactions energy: -295.933 where: short stacking energy: -151.011 Base-Backbone interact. energy: 0.347 local terms energy: -186.704106 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -436.288218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.288218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.288218 (E_RNA) where: Base-Base interactions energy: -282.999 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.839 local terms energy: -152.449437 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -892.918993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.918993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.918993 (E_RNA) where: Base-Base interactions energy: -628.902 where: short stacking energy: -263.756 Base-Backbone interact. energy: -0.876 local terms energy: -263.141046 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -78.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -845.982927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.982927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.982927 (E_RNA) where: Base-Base interactions energy: -586.070 where: short stacking energy: -263.118 Base-Backbone interact. energy: -0.113 local terms energy: -259.799617 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -75.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -820.177254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.177254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.177254 (E_RNA) where: Base-Base interactions energy: -578.941 where: short stacking energy: -246.367 Base-Backbone interact. energy: -0.999 local terms energy: -240.237225 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -759.145783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.145783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.145783 (E_RNA) where: Base-Base interactions energy: -518.269 where: short stacking energy: -237.352 Base-Backbone interact. energy: -0.453 local terms energy: -240.423431 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -734.976264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.976264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.976264 (E_RNA) where: Base-Base interactions energy: -503.322 where: short stacking energy: -212.447 Base-Backbone interact. energy: -0.385 local terms energy: -231.269963 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -697.705170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.705170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.705170 (E_RNA) where: Base-Base interactions energy: -482.091 where: short stacking energy: -200.261 Base-Backbone interact. energy: -1.186 local terms energy: -214.428245 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -600.955113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955113 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.462 local terms energy: -193.921339 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -472.582554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.582554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.582554 (E_RNA) where: Base-Base interactions energy: -281.436 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.170 local terms energy: -190.976797 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -456.432730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.432730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.432730 (E_RNA) where: Base-Base interactions energy: -275.271 where: short stacking energy: -144.234 Base-Backbone interact. energy: -1.036 local terms energy: -180.126057 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -393.989712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.989712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.989712 (E_RNA) where: Base-Base interactions energy: -251.451 where: short stacking energy: -116.062 Base-Backbone interact. energy: 0.030 local terms energy: -142.568964 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -17.736 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -881.326686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.326686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.326686 (E_RNA) where: Base-Base interactions energy: -607.676 where: short stacking energy: -265.809 Base-Backbone interact. energy: -2.080 local terms energy: -271.571238 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -77.556 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -863.922417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.922417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.922417 (E_RNA) where: Base-Base interactions energy: -607.494 where: short stacking energy: -248.616 Base-Backbone interact. energy: -1.320 local terms energy: -255.108590 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -816.367846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.367846 (E_RNA) where: Base-Base interactions energy: -571.745 where: short stacking energy: -238.290 Base-Backbone interact. energy: -0.541 local terms energy: -244.081985 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -760.946417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.946417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.946417 (E_RNA) where: Base-Base interactions energy: -527.999 where: short stacking energy: -238.923 Base-Backbone interact. energy: -0.665 local terms energy: -232.283000 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -64.846 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -749.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.081239 (E_RNA) where: Base-Base interactions energy: -524.123 where: short stacking energy: -237.431 Base-Backbone interact. energy: -1.389 local terms energy: -223.569182 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -696.706585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.706585 (E_RNA) where: Base-Base interactions energy: -474.716 where: short stacking energy: -204.966 Base-Backbone interact. energy: -2.057 local terms energy: -219.933682 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -614.040748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.040748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.040748 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -180.901 Base-Backbone interact. energy: -1.160 local terms energy: -214.117881 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -51.732 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -483.236411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.236411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.236411 (E_RNA) where: Base-Base interactions energy: -312.869 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.804 local terms energy: -169.563926 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -31.258 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -466.196176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.196176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.196176 (E_RNA) where: Base-Base interactions energy: -283.591 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.793 local terms energy: -181.812019 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -437.220738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220738 (E_RNA) where: Base-Base interactions energy: -282.529 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.353 local terms energy: -154.338762 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.727 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -876.979586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.979586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.979586 (E_RNA) where: Base-Base interactions energy: -614.606 where: short stacking energy: -262.746 Base-Backbone interact. energy: -1.462 local terms energy: -260.911335 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -76.976 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -854.473392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.473392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.473392 (E_RNA) where: Base-Base interactions energy: -606.883 where: short stacking energy: -237.085 Base-Backbone interact. energy: -0.706 local terms energy: -246.884435 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -69.923 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -827.663504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.663504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.663504 (E_RNA) where: Base-Base interactions energy: -577.303 where: short stacking energy: -233.540 Base-Backbone interact. energy: -1.227 local terms energy: -249.132669 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -73.925 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -788.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.917265 (E_RNA) where: Base-Base interactions energy: -544.909 where: short stacking energy: -247.347 Base-Backbone interact. energy: -1.211 local terms energy: -242.797818 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -69.846 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -743.689147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.689147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.689147 (E_RNA) where: Base-Base interactions energy: -514.789 where: short stacking energy: -226.218 Base-Backbone interact. energy: -0.222 local terms energy: -228.678003 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -61.781 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -678.795241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.795241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.795241 (E_RNA) where: Base-Base interactions energy: -474.580 where: short stacking energy: -202.401 Base-Backbone interact. energy: -0.802 local terms energy: -203.412772 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -589.226997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226997 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -185.707 Base-Backbone interact. energy: -0.742 local terms energy: -193.157343 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -472.765119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.765119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.765119 (E_RNA) where: Base-Base interactions energy: -295.976 where: short stacking energy: -139.169 Base-Backbone interact. energy: 1.159 local terms energy: -177.948298 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -435.379758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.379758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.379758 (E_RNA) where: Base-Base interactions energy: -268.347 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.601 local terms energy: -166.432149 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -416.758697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.758697 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -107.316 Base-Backbone interact. energy: 5.339 local terms energy: -166.600210 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -18.191 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -870.223537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.223537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.223537 (E_RNA) where: Base-Base interactions energy: -610.910 where: short stacking energy: -258.121 Base-Backbone interact. energy: -1.852 local terms energy: -257.461172 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -69.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -846.273450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.273450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.273450 (E_RNA) where: Base-Base interactions energy: -587.572 where: short stacking energy: -241.843 Base-Backbone interact. energy: -1.793 local terms energy: -256.908871 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -838.163611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.163611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.163611 (E_RNA) where: Base-Base interactions energy: -590.732 where: short stacking energy: -253.433 Base-Backbone interact. energy: -2.706 local terms energy: -244.725690 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -76.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -787.290591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.290591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.290591 (E_RNA) where: Base-Base interactions energy: -558.990 where: short stacking energy: -242.706 Base-Backbone interact. energy: -0.432 local terms energy: -227.868673 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -68.940 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -753.166792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.166792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.166792 (E_RNA) where: Base-Base interactions energy: -508.822 where: short stacking energy: -223.319 Base-Backbone interact. energy: -0.254 local terms energy: -244.090239 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -67.103 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -681.593650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.593650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.593650 (E_RNA) where: Base-Base interactions energy: -468.026 where: short stacking energy: -206.254 Base-Backbone interact. energy: -1.067 local terms energy: -212.500378 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -625.204329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.204329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.204329 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -181.029 Base-Backbone interact. energy: -1.088 local terms energy: -195.345635 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -470.926836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.926836 (E_RNA) where: Base-Base interactions energy: -293.386 where: short stacking energy: -124.525 Base-Backbone interact. energy: 0.528 local terms energy: -178.068593 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -445.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.879924 (E_RNA) where: Base-Base interactions energy: -269.315 where: short stacking energy: -127.010 Base-Backbone interact. energy: -2.278 local terms energy: -174.286679 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -21.994 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -437.180556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.180556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.180556 (E_RNA) where: Base-Base interactions energy: -287.301 where: short stacking energy: -136.635 Base-Backbone interact. energy: 2.093 local terms energy: -151.973147 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -878.487429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.487429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.487429 (E_RNA) where: Base-Base interactions energy: -611.888 where: short stacking energy: -266.998 Base-Backbone interact. energy: -1.702 local terms energy: -264.897753 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -73.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -849.221068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.221068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.221068 (E_RNA) where: Base-Base interactions energy: -595.204 where: short stacking energy: -259.467 Base-Backbone interact. energy: -0.412 local terms energy: -253.604650 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -810.000340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.000340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.000340 (E_RNA) where: Base-Base interactions energy: -563.618 where: short stacking energy: -245.279 Base-Backbone interact. energy: -0.298 local terms energy: -246.084900 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -812.426956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.426956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.426956 (E_RNA) where: Base-Base interactions energy: -583.846 where: short stacking energy: -257.186 Base-Backbone interact. energy: -0.752 local terms energy: -227.828511 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -728.838079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.838079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.838079 (E_RNA) where: Base-Base interactions energy: -494.761 where: short stacking energy: -224.251 Base-Backbone interact. energy: 0.859 local terms energy: -234.935760 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -722.415811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.415811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.415811 (E_RNA) where: Base-Base interactions energy: -500.381 where: short stacking energy: -229.502 Base-Backbone interact. energy: 3.379 local terms energy: -225.413413 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -610.237879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.237879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237879 (E_RNA) where: Base-Base interactions energy: -418.843 where: short stacking energy: -176.576 Base-Backbone interact. energy: -1.710 local terms energy: -189.684877 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -483.419570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.419570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.419570 (E_RNA) where: Base-Base interactions energy: -302.664 where: short stacking energy: -144.586 Base-Backbone interact. energy: 1.140 local terms energy: -181.895186 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -24.255 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -439.420350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.420350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.420350 (E_RNA) where: Base-Base interactions energy: -283.979 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.685 local terms energy: -154.756361 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -26.325 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -422.323351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.323351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.323351 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.002 local terms energy: -158.568362 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -907.737494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.737494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.737494 (E_RNA) where: Base-Base interactions energy: -631.478 where: short stacking energy: -270.395 Base-Backbone interact. energy: -1.007 local terms energy: -275.252496 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -78.536 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -849.851757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.851757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.851757 (E_RNA) where: Base-Base interactions energy: -594.215 where: short stacking energy: -252.103 Base-Backbone interact. energy: -1.229 local terms energy: -254.407292 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -75.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -803.110427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.110427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.110427 (E_RNA) where: Base-Base interactions energy: -556.985 where: short stacking energy: -237.093 Base-Backbone interact. energy: 0.451 local terms energy: -246.576677 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -821.397513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.397513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.397513 (E_RNA) where: Base-Base interactions energy: -580.819 where: short stacking energy: -244.750 Base-Backbone interact. energy: -1.931 local terms energy: -238.647829 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -730.018225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.018225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.018225 (E_RNA) where: Base-Base interactions energy: -502.959 where: short stacking energy: -207.636 Base-Backbone interact. energy: -0.714 local terms energy: -226.344808 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -711.333742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.333742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.333742 (E_RNA) where: Base-Base interactions energy: -488.460 where: short stacking energy: -212.292 Base-Backbone interact. energy: -0.057 local terms energy: -222.817313 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -614.994309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.994309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.994309 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -170.407 Base-Backbone interact. energy: 0.113 local terms energy: -211.412760 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -491.318857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.318857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.318857 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.351 local terms energy: -177.294505 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -30.054 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: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -456.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.564219 (E_RNA) where: Base-Base interactions energy: -293.673 where: short stacking energy: -160.160 Base-Backbone interact. energy: 2.566 local terms energy: -165.456778 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -390.967962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.967962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.967962 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -103.347 Base-Backbone interact. energy: 3.103 local terms energy: -161.742491 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -886.661976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.661976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.661976 (E_RNA) where: Base-Base interactions energy: -614.779 where: short stacking energy: -249.559 Base-Backbone interact. energy: -1.248 local terms energy: -270.635297 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -80.298 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -853.618405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.618405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.618405 (E_RNA) where: Base-Base interactions energy: -598.053 where: short stacking energy: -251.079 Base-Backbone interact. energy: 0.662 local terms energy: -256.227534 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -67.739 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -851.445256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.445256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.445256 (E_RNA) where: Base-Base interactions energy: -587.825 where: short stacking energy: -245.687 Base-Backbone interact. energy: -1.052 local terms energy: -262.568259 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -72.573 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -754.374922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.374922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.374922 (E_RNA) where: Base-Base interactions energy: -517.052 where: short stacking energy: -214.251 Base-Backbone interact. energy: 0.395 local terms energy: -237.717727 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -56.920 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -787.394229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.394229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.394229 (E_RNA) where: Base-Base interactions energy: -541.873 where: short stacking energy: -230.290 Base-Backbone interact. energy: 0.175 local terms energy: -245.696761 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -740.746725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.746725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.746725 (E_RNA) where: Base-Base interactions energy: -493.357 where: short stacking energy: -220.356 Base-Backbone interact. energy: -1.559 local terms energy: -245.830721 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -70.852 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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -603.353613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353613 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -185.563 Base-Backbone interact. energy: -0.441 local terms energy: -202.467597 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -473.426301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.426301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426301 (E_RNA) where: Base-Base interactions energy: -308.208 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.149 local terms energy: -165.069817 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -447.990193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.990193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.990193 (E_RNA) where: Base-Base interactions energy: -283.047 where: short stacking energy: -126.449 Base-Backbone interact. energy: -1.265 local terms energy: -163.677547 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -416.256439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.256439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.256439 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -127.891 Base-Backbone interact. energy: -1.465 local terms energy: -162.085708 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -13.261 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -888.136453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.136453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.136453 (E_RNA) where: Base-Base interactions energy: -617.286 where: short stacking energy: -267.217 Base-Backbone interact. energy: -0.362 local terms energy: -270.488092 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -79.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -847.160849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.160849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.160849 (E_RNA) where: Base-Base interactions energy: -591.460 where: short stacking energy: -251.761 Base-Backbone interact. energy: -1.900 local terms energy: -253.800751 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -839.014118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.014118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.014118 (E_RNA) where: Base-Base interactions energy: -579.890 where: short stacking energy: -256.773 Base-Backbone interact. energy: 0.658 local terms energy: -259.782427 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -72.327 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: 436 Temperature: 1.050000 Total energy: -739.013597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.013597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.013597 (E_RNA) where: Base-Base interactions energy: -509.609 where: short stacking energy: -212.070 Base-Backbone interact. energy: -0.516 local terms energy: -228.888083 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -722.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.504067 (E_RNA) where: Base-Base interactions energy: -488.940 where: short stacking energy: -211.122 Base-Backbone interact. energy: -1.074 local terms energy: -232.489920 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -59.629 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -738.470770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.470770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.470770 (E_RNA) where: Base-Base interactions energy: -516.648 where: short stacking energy: -210.200 Base-Backbone interact. energy: 1.495 local terms energy: -223.317141 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -577.390267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390267 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -158.521 Base-Backbone interact. energy: 0.710 local terms energy: -199.704413 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -33.170 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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -493.408316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.408316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.408316 (E_RNA) where: Base-Base interactions energy: -315.094 where: short stacking energy: -152.024 Base-Backbone interact. energy: 0.216 local terms energy: -178.529981 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -33.251 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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -444.828317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.828317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.828317 (E_RNA) where: Base-Base interactions energy: -301.622 where: short stacking energy: -130.825 Base-Backbone interact. energy: -1.015 local terms energy: -142.191117 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -444.310958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.310958 (E_RNA) where: Base-Base interactions energy: -277.382 where: short stacking energy: -128.031 Base-Backbone interact. energy: -1.729 local terms energy: -165.199323 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -868.726491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.726491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.726491 (E_RNA) where: Base-Base interactions energy: -593.376 where: short stacking energy: -251.628 Base-Backbone interact. energy: -2.015 local terms energy: -273.335883 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -845.807318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.807318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.807318 (E_RNA) where: Base-Base interactions energy: -597.924 where: short stacking energy: -238.528 Base-Backbone interact. energy: -1.320 local terms energy: -246.563648 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -818.282222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.282222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.282222 (E_RNA) where: Base-Base interactions energy: -580.379 where: short stacking energy: -252.165 Base-Backbone interact. energy: -1.440 local terms energy: -236.463652 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -762.877295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.877295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.877295 (E_RNA) where: Base-Base interactions energy: -541.883 where: short stacking energy: -230.616 Base-Backbone interact. energy: -0.444 local terms energy: -220.550992 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -62.994 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -704.130352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.130352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.130352 (E_RNA) where: Base-Base interactions energy: -469.040 where: short stacking energy: -212.864 Base-Backbone interact. energy: -0.742 local terms energy: -234.349044 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -721.199636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.199636 (E_RNA) where: Base-Base interactions energy: -509.268 where: short stacking energy: -218.558 Base-Backbone interact. energy: -1.569 local terms energy: -210.362290 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -558.193359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193359 (E_RNA) where: Base-Base interactions energy: -370.400 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.648 local terms energy: -187.145474 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -492.821930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821930 (E_RNA) where: Base-Base interactions energy: -291.936 where: short stacking energy: -148.978 Base-Backbone interact. energy: -2.219 local terms energy: -198.666668 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -443.770268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.770268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.770268 (E_RNA) where: Base-Base interactions energy: -264.357 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.960 local terms energy: -178.453617 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -417.973080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.973080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973080 (E_RNA) where: Base-Base interactions energy: -268.320 where: short stacking energy: -120.149 Base-Backbone interact. energy: 0.758 local terms energy: -150.411542 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -875.125425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.125425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.125425 (E_RNA) where: Base-Base interactions energy: -617.684 where: short stacking energy: -256.549 Base-Backbone interact. energy: -1.319 local terms energy: -256.122516 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -74.318 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -837.981886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.981886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.981886 (E_RNA) where: Base-Base interactions energy: -571.159 where: short stacking energy: -252.016 Base-Backbone interact. energy: -0.588 local terms energy: -266.235060 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -820.815742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.815742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.815742 (E_RNA) where: Base-Base interactions energy: -561.499 where: short stacking energy: -237.353 Base-Backbone interact. energy: -1.730 local terms energy: -257.586885 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -64.523 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: 438 Temperature: 1.050000 Total energy: -755.553248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.553248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.553248 (E_RNA) where: Base-Base interactions energy: -521.347 where: short stacking energy: -220.542 Base-Backbone interact. energy: -0.678 local terms energy: -233.528636 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -715.493848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.493848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.493848 (E_RNA) where: Base-Base interactions energy: -495.426 where: short stacking energy: -210.404 Base-Backbone interact. energy: -0.278 local terms energy: -219.790304 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -712.182091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.182091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.182091 (E_RNA) where: Base-Base interactions energy: -514.077 where: short stacking energy: -216.971 Base-Backbone interact. energy: 0.797 local terms energy: -198.901172 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -597.158317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.158317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158317 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.129 local terms energy: -185.013159 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -41.929 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: 438 Temperature: 1.250000 Total energy: -490.999957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999957 (E_RNA) where: Base-Base interactions energy: -303.380 where: short stacking energy: -149.669 Base-Backbone interact. energy: -1.931 local terms energy: -185.688859 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -447.714126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.714126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.714126 (E_RNA) where: Base-Base interactions energy: -273.645 where: short stacking energy: -123.437 Base-Backbone interact. energy: 0.663 local terms energy: -174.732071 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -426.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.071991 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -124.240 Base-Backbone interact. energy: -1.203 local terms energy: -168.585939 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -871.170039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.170039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.170039 (E_RNA) where: Base-Base interactions energy: -597.987 where: short stacking energy: -251.267 Base-Backbone interact. energy: -1.855 local terms energy: -271.328296 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -822.637912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.637912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.637912 (E_RNA) where: Base-Base interactions energy: -556.517 where: short stacking energy: -244.631 Base-Backbone interact. energy: -0.862 local terms energy: -265.258735 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -74.043 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -832.254679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.254679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.254679 (E_RNA) where: Base-Base interactions energy: -569.661 where: short stacking energy: -251.483 Base-Backbone interact. energy: -0.172 local terms energy: -262.421668 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -751.013532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.013532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.013532 (E_RNA) where: Base-Base interactions energy: -516.436 where: short stacking energy: -211.205 Base-Backbone interact. energy: -1.532 local terms energy: -233.045501 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -739.888015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.888015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.888015 (E_RNA) where: Base-Base interactions energy: -524.957 where: short stacking energy: -230.077 Base-Backbone interact. energy: -0.139 local terms energy: -214.791550 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -58.453 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -707.385534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.385534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.385534 (E_RNA) where: Base-Base interactions energy: -474.853 where: short stacking energy: -203.992 Base-Backbone interact. energy: -0.504 local terms energy: -232.028848 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -59.432 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -587.675616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.675616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675616 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -151.614 Base-Backbone interact. energy: 1.669 local terms energy: -188.334273 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -35.995 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -481.451669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.451669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.451669 (E_RNA) where: Base-Base interactions energy: -306.304 where: short stacking energy: -140.706 Base-Backbone interact. energy: -1.794 local terms energy: -173.353819 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -29.487 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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -456.889659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889659 (E_RNA) where: Base-Base interactions energy: -285.236 where: short stacking energy: -132.773 Base-Backbone interact. energy: -1.946 local terms energy: -169.707814 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -408.350946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.350946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.350946 (E_RNA) where: Base-Base interactions energy: -257.452 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.340 local terms energy: -150.558944 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -894.950409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.950409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.950409 (E_RNA) where: Base-Base interactions energy: -622.351 where: short stacking energy: -255.911 Base-Backbone interact. energy: -0.632 local terms energy: -271.967722 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -73.573 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -837.204622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.204622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.204622 (E_RNA) where: Base-Base interactions energy: -588.918 where: short stacking energy: -255.548 Base-Backbone interact. energy: -2.621 local terms energy: -245.666289 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -74.210 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -828.650056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.650056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.650056 (E_RNA) where: Base-Base interactions energy: -583.274 where: short stacking energy: -258.845 Base-Backbone interact. energy: -1.803 local terms energy: -243.573020 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -72.237 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -755.220468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.220468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.220468 (E_RNA) where: Base-Base interactions energy: -530.809 where: short stacking energy: -229.587 Base-Backbone interact. energy: -0.155 local terms energy: -224.256582 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -756.140916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.140916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.140916 (E_RNA) where: Base-Base interactions energy: -517.181 where: short stacking energy: -214.104 Base-Backbone interact. energy: -1.124 local terms energy: -237.835478 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -739.253599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.253599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.253599 (E_RNA) where: Base-Base interactions energy: -501.689 where: short stacking energy: -213.437 Base-Backbone interact. energy: -0.973 local terms energy: -236.592161 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -605.354933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354933 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.924 local terms energy: -203.996515 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -454.541129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.541129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.541129 (E_RNA) where: Base-Base interactions energy: -268.638 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.207 local terms energy: -185.696645 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -16.477 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: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -445.227845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.227845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.227845 (E_RNA) where: Base-Base interactions energy: -277.626 where: short stacking energy: -125.619 Base-Backbone interact. energy: -0.444 local terms energy: -167.158608 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -26.934 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -408.966683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.966683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.966683 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -111.558 Base-Backbone interact. energy: 2.041 local terms energy: -164.791633 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -893.353879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.353879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.353879 (E_RNA) where: Base-Base interactions energy: -619.534 where: short stacking energy: -261.907 Base-Backbone interact. energy: -2.545 local terms energy: -271.274535 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -832.500753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.500753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.500753 (E_RNA) where: Base-Base interactions energy: -578.661 where: short stacking energy: -243.533 Base-Backbone interact. energy: -0.397 local terms energy: -253.443512 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -822.400579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.400579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.400579 (E_RNA) where: Base-Base interactions energy: -572.996 where: short stacking energy: -247.499 Base-Backbone interact. energy: -0.843 local terms energy: -248.562008 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -66.662 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -787.490066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.490066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.490066 (E_RNA) where: Base-Base interactions energy: -550.355 where: short stacking energy: -238.617 Base-Backbone interact. energy: 0.246 local terms energy: -237.380519 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -707.139587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.139587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.139587 (E_RNA) where: Base-Base interactions energy: -496.054 where: short stacking energy: -219.670 Base-Backbone interact. energy: -0.515 local terms energy: -210.571127 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -705.758679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.758679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.758679 (E_RNA) where: Base-Base interactions energy: -498.473 where: short stacking energy: -208.880 Base-Backbone interact. energy: -1.600 local terms energy: -205.686082 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -599.585554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.585554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585554 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -168.608 Base-Backbone interact. energy: -1.602 local terms energy: -191.015169 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -42.963 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -456.127186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.127186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.127186 (E_RNA) where: Base-Base interactions energy: -270.735 where: short stacking energy: -137.258 Base-Backbone interact. energy: 0.898 local terms energy: -186.290288 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -432.232901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.232901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.232901 (E_RNA) where: Base-Base interactions energy: -264.113 where: short stacking energy: -120.185 Base-Backbone interact. energy: -1.026 local terms energy: -167.093238 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -434.130582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.130582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.130582 (E_RNA) where: Base-Base interactions energy: -285.893 where: short stacking energy: -135.453 Base-Backbone interact. energy: -2.467 local terms energy: -145.770217 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -16.071 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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -857.671809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.671809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.671809 (E_RNA) where: Base-Base interactions energy: -607.446 where: short stacking energy: -247.598 Base-Backbone interact. energy: -1.443 local terms energy: -248.783409 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -74.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -870.767603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.767603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.767603 (E_RNA) where: Base-Base interactions energy: -602.129 where: short stacking energy: -256.773 Base-Backbone interact. energy: -1.048 local terms energy: -267.590397 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -813.643175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.643175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.643175 (E_RNA) where: Base-Base interactions energy: -550.837 where: short stacking energy: -247.955 Base-Backbone interact. energy: -2.200 local terms energy: -260.605787 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -769.658847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.658847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.658847 (E_RNA) where: Base-Base interactions energy: -525.549 where: short stacking energy: -230.855 Base-Backbone interact. energy: -0.459 local terms energy: -243.650847 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -65.717 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -744.900333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.900333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.900333 (E_RNA) where: Base-Base interactions energy: -526.324 where: short stacking energy: -218.704 Base-Backbone interact. energy: -0.570 local terms energy: -218.006074 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -691.152175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.152175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.152175 (E_RNA) where: Base-Base interactions energy: -476.229 where: short stacking energy: -194.641 Base-Backbone interact. energy: -0.425 local terms energy: -214.498694 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -52.006 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: 442 Temperature: 1.200000 Total energy: -613.644101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.644101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644101 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.783 local terms energy: -199.380635 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -34.110 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: 442 Temperature: 1.250000 Total energy: -500.479398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479398 (E_RNA) where: Base-Base interactions energy: -317.929 where: short stacking energy: -152.537 Base-Backbone interact. energy: -1.739 local terms energy: -180.810922 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -29.766 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -440.260213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.260213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.260213 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -135.423 Base-Backbone interact. energy: -0.557 local terms energy: -162.356489 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -28.816 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: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -418.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.031728 (E_RNA) where: Base-Base interactions energy: -255.290 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.960 local terms energy: -161.781528 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -857.113175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.113175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.113175 (E_RNA) where: Base-Base interactions energy: -601.001 where: short stacking energy: -254.528 Base-Backbone interact. energy: -0.797 local terms energy: -255.315600 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -71.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -856.582491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.582491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.582491 (E_RNA) where: Base-Base interactions energy: -597.508 where: short stacking energy: -269.190 Base-Backbone interact. energy: -2.382 local terms energy: -256.692224 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -76.979 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: 443 Temperature: 1.000000 Total energy: -827.706828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.706828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.706828 (E_RNA) where: Base-Base interactions energy: -561.448 where: short stacking energy: -234.490 Base-Backbone interact. energy: -2.726 local terms energy: -263.532924 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -71.998 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -785.138171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.138171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.138171 (E_RNA) where: Base-Base interactions energy: -525.373 where: short stacking energy: -238.591 Base-Backbone interact. energy: -0.681 local terms energy: -259.084314 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -762.933198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.933198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.933198 (E_RNA) where: Base-Base interactions energy: -542.151 where: short stacking energy: -239.432 Base-Backbone interact. energy: 0.774 local terms energy: -221.555707 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -66.339 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: 443 Temperature: 1.150000 Total energy: -689.576775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.576775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.576775 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -194.092 Base-Backbone interact. energy: -2.146 local terms energy: -206.956202 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -596.958584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958584 (E_RNA) where: Base-Base interactions energy: -391.671 where: short stacking energy: -164.192 Base-Backbone interact. energy: 2.209 local terms energy: -207.496177 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -33.794 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: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -502.621984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.621984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.621984 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.848 local terms energy: -177.874618 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -448.586860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.586860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.586860 (E_RNA) where: Base-Base interactions energy: -280.268 where: short stacking energy: -136.640 Base-Backbone interact. energy: 0.211 local terms energy: -168.529377 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -18.485 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -418.352445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.352445 (E_RNA) where: Base-Base interactions energy: -255.468 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.664 local terms energy: -162.221028 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -19.358 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -879.262111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.262111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.262111 (E_RNA) where: Base-Base interactions energy: -612.641 where: short stacking energy: -264.899 Base-Backbone interact. energy: 0.001 local terms energy: -266.622104 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -81.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -852.748312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.748312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.748312 (E_RNA) where: Base-Base interactions energy: -592.429 where: short stacking energy: -253.503 Base-Backbone interact. energy: -1.486 local terms energy: -258.833406 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -70.537 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -816.084102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.084102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.084102 (E_RNA) where: Base-Base interactions energy: -572.771 where: short stacking energy: -225.664 Base-Backbone interact. energy: -0.341 local terms energy: -242.973030 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -797.077709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.077709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.077709 (E_RNA) where: Base-Base interactions energy: -559.801 where: short stacking energy: -228.078 Base-Backbone interact. energy: -0.981 local terms energy: -236.296267 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -772.929305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.929305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.929305 (E_RNA) where: Base-Base interactions energy: -561.170 where: short stacking energy: -234.808 Base-Backbone interact. energy: 0.516 local terms energy: -212.274591 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -57.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -700.514837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.514837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.514837 (E_RNA) where: Base-Base interactions energy: -486.279 where: short stacking energy: -206.669 Base-Backbone interact. energy: -0.524 local terms energy: -213.711675 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -627.154848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.154848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.154848 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -189.213 Base-Backbone interact. energy: -1.011 local terms energy: -198.673945 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -420.790386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.790386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.790386 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.538 local terms energy: -156.939086 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -16.179 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -434.329280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.329280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.329280 (E_RNA) where: Base-Base interactions energy: -281.547 where: short stacking energy: -126.245 Base-Backbone interact. energy: -0.023 local terms energy: -152.759460 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -450.797469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.797469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.797469 (E_RNA) where: Base-Base interactions energy: -276.276 where: short stacking energy: -138.006 Base-Backbone interact. energy: 1.366 local terms energy: -175.888165 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -21.070 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -899.301153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.301153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.301153 (E_RNA) where: Base-Base interactions energy: -623.617 where: short stacking energy: -270.323 Base-Backbone interact. energy: -1.054 local terms energy: -274.630917 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -80.036 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -847.093753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.093753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.093753 (E_RNA) where: Base-Base interactions energy: -604.147 where: short stacking energy: -260.933 Base-Backbone interact. energy: -0.304 local terms energy: -242.642617 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -72.810 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -771.543237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.543237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.543237 (E_RNA) where: Base-Base interactions energy: -537.445 where: short stacking energy: -222.151 Base-Backbone interact. energy: 2.635 local terms energy: -236.733412 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -794.421037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.421037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.421037 (E_RNA) where: Base-Base interactions energy: -553.944 where: short stacking energy: -235.378 Base-Backbone interact. energy: -0.484 local terms energy: -239.992348 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -808.117826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.117826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.117826 (E_RNA) where: Base-Base interactions energy: -563.737 where: short stacking energy: -244.171 Base-Backbone interact. energy: 0.154 local terms energy: -244.534714 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -690.213132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.213132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.213132 (E_RNA) where: Base-Base interactions energy: -485.538 where: short stacking energy: -209.621 Base-Backbone interact. energy: -0.395 local terms energy: -204.279836 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -591.171573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.171573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171573 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -180.476 Base-Backbone interact. energy: -0.093 local terms energy: -185.239773 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -471.148446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.148446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.148446 (E_RNA) where: Base-Base interactions energy: -302.901 where: short stacking energy: -140.410 Base-Backbone interact. energy: 1.142 local terms energy: -169.390096 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -412.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.751993 (E_RNA) where: Base-Base interactions energy: -256.218 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.260 local terms energy: -156.274307 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -12.834 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -446.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.534280 (E_RNA) where: Base-Base interactions energy: -279.992 where: short stacking energy: -126.309 Base-Backbone interact. energy: 3.057 local terms energy: -169.599549 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -893.176187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.176187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.176187 (E_RNA) where: Base-Base interactions energy: -628.189 where: short stacking energy: -271.699 Base-Backbone interact. energy: 1.832 local terms energy: -266.819565 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -842.573491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.573491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.573491 (E_RNA) where: Base-Base interactions energy: -593.208 where: short stacking energy: -256.707 Base-Backbone interact. energy: -0.992 local terms energy: -248.373839 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -806.046495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.046495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.046495 (E_RNA) where: Base-Base interactions energy: -563.075 where: short stacking energy: -235.159 Base-Backbone interact. energy: -0.884 local terms energy: -242.086999 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -794.793350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.793350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.793350 (E_RNA) where: Base-Base interactions energy: -558.745 where: short stacking energy: -239.561 Base-Backbone interact. energy: -1.075 local terms energy: -234.973002 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -785.350080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.350080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.350080 (E_RNA) where: Base-Base interactions energy: -540.103 where: short stacking energy: -226.042 Base-Backbone interact. energy: 1.487 local terms energy: -246.733611 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -66.574 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -705.823793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.823793 (E_RNA) where: Base-Base interactions energy: -501.697 where: short stacking energy: -220.834 Base-Backbone interact. energy: 1.334 local terms energy: -205.460026 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -510.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.568483 (E_RNA) where: Base-Base interactions energy: -323.445 where: short stacking energy: -141.503 Base-Backbone interact. energy: 4.732 local terms energy: -191.855253 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -33.937 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -575.289748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289748 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -189.800 Base-Backbone interact. energy: 3.520 local terms energy: -191.528317 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -442.760027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.760027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.760027 (E_RNA) where: Base-Base interactions energy: -266.500 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.964 local terms energy: -175.296185 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -388.310706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.310706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.310706 (E_RNA) where: Base-Base interactions energy: -225.810 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.455 local terms energy: -162.046249 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -876.328546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.328546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.328546 (E_RNA) where: Base-Base interactions energy: -613.640 where: short stacking energy: -260.040 Base-Backbone interact. energy: -1.150 local terms energy: -261.538124 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -76.593 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -847.520856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.520856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.520856 (E_RNA) where: Base-Base interactions energy: -586.108 where: short stacking energy: -252.044 Base-Backbone interact. energy: -2.009 local terms energy: -259.403849 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -803.236334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.236334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.236334 (E_RNA) where: Base-Base interactions energy: -558.305 where: short stacking energy: -214.376 Base-Backbone interact. energy: -1.402 local terms energy: -243.529888 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -791.724044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.724044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.724044 (E_RNA) where: Base-Base interactions energy: -541.030 where: short stacking energy: -228.325 Base-Backbone interact. energy: -2.004 local terms energy: -248.690346 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -799.046729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.046729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.046729 (E_RNA) where: Base-Base interactions energy: -562.345 where: short stacking energy: -231.378 Base-Backbone interact. energy: -0.262 local terms energy: -236.439753 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -695.818173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.818173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.818173 (E_RNA) where: Base-Base interactions energy: -484.588 where: short stacking energy: -220.061 Base-Backbone interact. energy: 4.215 local terms energy: -215.444582 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -509.954116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954116 (E_RNA) where: Base-Base interactions energy: -323.559 where: short stacking energy: -141.023 Base-Backbone interact. energy: 2.929 local terms energy: -189.324644 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -26.811 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -555.130822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.130822 (E_RNA) where: Base-Base interactions energy: -363.275 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.188 local terms energy: -191.667742 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -444.457294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.457294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.457294 (E_RNA) where: Base-Base interactions energy: -273.110 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.455 local terms energy: -170.892037 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -444.818900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.818900 (E_RNA) where: Base-Base interactions energy: -276.972 where: short stacking energy: -123.848 Base-Backbone interact. energy: -1.293 local terms energy: -166.553292 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -868.618290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.618290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.618290 (E_RNA) where: Base-Base interactions energy: -615.212 where: short stacking energy: -263.191 Base-Backbone interact. energy: 0.609 local terms energy: -254.015472 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -825.587622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.587622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.587622 (E_RNA) where: Base-Base interactions energy: -582.870 where: short stacking energy: -256.883 Base-Backbone interact. energy: -0.133 local terms energy: -242.584403 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -70.082 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -785.661989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.661989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.661989 (E_RNA) where: Base-Base interactions energy: -534.925 where: short stacking energy: -240.763 Base-Backbone interact. energy: -0.834 local terms energy: -249.903728 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -804.175115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.175115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.175115 (E_RNA) where: Base-Base interactions energy: -564.145 where: short stacking energy: -246.907 Base-Backbone interact. energy: -1.841 local terms energy: -238.189908 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -64.508 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -769.091078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.091078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.091078 (E_RNA) where: Base-Base interactions energy: -536.463 where: short stacking energy: -224.466 Base-Backbone interact. energy: -0.716 local terms energy: -231.912234 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -66.700 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -698.645313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.645313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.645313 (E_RNA) where: Base-Base interactions energy: -482.300 where: short stacking energy: -202.906 Base-Backbone interact. energy: -2.129 local terms energy: -214.216638 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -56.321 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -541.351038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.351038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.351038 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.319 local terms energy: -185.372928 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -476.886626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.886626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886626 (E_RNA) where: Base-Base interactions energy: -307.933 where: short stacking energy: -142.864 Base-Backbone interact. energy: 0.204 local terms energy: -169.157587 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -451.026871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.026871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.026871 (E_RNA) where: Base-Base interactions energy: -282.624 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.678 local terms energy: -167.724101 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -429.480202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.480202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.480202 (E_RNA) where: Base-Base interactions energy: -274.667 where: short stacking energy: -118.154 Base-Backbone interact. energy: 0.487 local terms energy: -155.300164 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.438 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -881.277768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.277768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.277768 (E_RNA) where: Base-Base interactions energy: -611.062 where: short stacking energy: -257.131 Base-Backbone interact. energy: -0.406 local terms energy: -269.809693 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -79.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -842.048127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.048127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.048127 (E_RNA) where: Base-Base interactions energy: -591.536 where: short stacking energy: -267.608 Base-Backbone interact. energy: -0.781 local terms energy: -249.730708 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -70.693 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: 449 Temperature: 1.000000 Total energy: -815.934273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.934273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.934273 (E_RNA) where: Base-Base interactions energy: -561.870 where: short stacking energy: -243.314 Base-Backbone interact. energy: -1.276 local terms energy: -252.787676 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -69.022 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -796.541100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.541100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.541100 (E_RNA) where: Base-Base interactions energy: -560.352 where: short stacking energy: -227.149 Base-Backbone interact. energy: 2.813 local terms energy: -239.002310 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -786.684775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.684775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.684775 (E_RNA) where: Base-Base interactions energy: -532.456 where: short stacking energy: -239.980 Base-Backbone interact. energy: -0.800 local terms energy: -253.429088 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -660.525423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.525423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.525423 (E_RNA) where: Base-Base interactions energy: -459.193 where: short stacking energy: -188.560 Base-Backbone interact. energy: -0.138 local terms energy: -201.194345 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -557.651206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.651206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651206 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -171.904 Base-Backbone interact. energy: -1.177 local terms energy: -189.490265 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -528.209940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209940 (E_RNA) where: Base-Base interactions energy: -359.300 where: short stacking energy: -147.177 Base-Backbone interact. energy: -1.999 local terms energy: -166.910631 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -497.215068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.215068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.215068 (E_RNA) where: Base-Base interactions energy: -318.273 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.519 local terms energy: -178.423959 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -448.958571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.958571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.958571 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.519 local terms energy: -172.514789 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -29.513 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -876.071719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.071719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.071719 (E_RNA) where: Base-Base interactions energy: -609.015 where: short stacking energy: -264.536 Base-Backbone interact. energy: -0.252 local terms energy: -266.805200 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -78.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -835.037051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.037051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.037051 (E_RNA) where: Base-Base interactions energy: -587.732 where: short stacking energy: -260.999 Base-Backbone interact. energy: -0.678 local terms energy: -246.627722 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -802.033938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.033938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.033938 (E_RNA) where: Base-Base interactions energy: -568.300 where: short stacking energy: -243.124 Base-Backbone interact. energy: -1.106 local terms energy: -232.628499 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -68.855 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -761.201990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.201990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.201990 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -236.469 Base-Backbone interact. energy: -0.790 local terms energy: -250.233431 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -69.362 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -795.746257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.746257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.746257 (E_RNA) where: Base-Base interactions energy: -562.440 where: short stacking energy: -238.236 Base-Backbone interact. energy: -1.659 local terms energy: -231.646572 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -673.959675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.959675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.959675 (E_RNA) where: Base-Base interactions energy: -459.209 where: short stacking energy: -195.962 Base-Backbone interact. energy: -2.137 local terms energy: -212.613249 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -554.406763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.406763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.406763 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -161.039 Base-Backbone interact. energy: -1.015 local terms energy: -190.139387 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -33.177 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -532.761471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761471 (E_RNA) where: Base-Base interactions energy: -338.593 where: short stacking energy: -141.850 Base-Backbone interact. energy: -1.852 local terms energy: -192.317228 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -26.822 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -473.976555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.976555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.976555 (E_RNA) where: Base-Base interactions energy: -295.837 where: short stacking energy: -150.292 Base-Backbone interact. energy: -1.287 local terms energy: -176.853249 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -458.773449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.773449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.773449 (E_RNA) where: Base-Base interactions energy: -308.802 where: short stacking energy: -139.126 Base-Backbone interact. energy: 0.938 local terms energy: -150.909302 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -880.559608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.559608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.559608 (E_RNA) where: Base-Base interactions energy: -611.531 where: short stacking energy: -258.017 Base-Backbone interact. energy: -0.527 local terms energy: -268.501197 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -81.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -835.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.137535 (E_RNA) where: Base-Base interactions energy: -585.266 where: short stacking energy: -247.295 Base-Backbone interact. energy: -0.751 local terms energy: -249.120180 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -65.561 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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -827.147428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.147428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.147428 (E_RNA) where: Base-Base interactions energy: -577.065 where: short stacking energy: -252.971 Base-Backbone interact. energy: -1.263 local terms energy: -248.819424 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -69.420 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -802.030284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.030284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.030284 (E_RNA) where: Base-Base interactions energy: -567.920 where: short stacking energy: -236.740 Base-Backbone interact. energy: -1.173 local terms energy: -232.936749 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -729.448291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.448291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.448291 (E_RNA) where: Base-Base interactions energy: -496.758 where: short stacking energy: -222.422 Base-Backbone interact. energy: -0.840 local terms energy: -231.849841 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -667.580765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.580765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.580765 (E_RNA) where: Base-Base interactions energy: -460.543 where: short stacking energy: -182.116 Base-Backbone interact. energy: 2.318 local terms energy: -209.355873 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -559.946312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.946312 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -171.042 Base-Backbone interact. energy: -1.177 local terms energy: -195.482815 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -540.916663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.916663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916663 (E_RNA) where: Base-Base interactions energy: -352.002 where: short stacking energy: -170.292 Base-Backbone interact. energy: 0.447 local terms energy: -189.361446 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -464.383501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.383501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383501 (E_RNA) where: Base-Base interactions energy: -303.061 where: short stacking energy: -144.324 Base-Backbone interact. energy: 3.711 local terms energy: -165.033705 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -25.466 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -507.479168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.479168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.479168 (E_RNA) where: Base-Base interactions energy: -337.703 where: short stacking energy: -145.646 Base-Backbone interact. energy: -1.185 local terms energy: -168.591234 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -880.742994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.742994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.742994 (E_RNA) where: Base-Base interactions energy: -614.847 where: short stacking energy: -258.820 Base-Backbone interact. energy: -2.327 local terms energy: -263.569013 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -832.734060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.734060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.734060 (E_RNA) where: Base-Base interactions energy: -569.422 where: short stacking energy: -242.755 Base-Backbone interact. energy: 0.002 local terms energy: -263.314165 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -67.089 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -847.935576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.935576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.935576 (E_RNA) where: Base-Base interactions energy: -593.696 where: short stacking energy: -249.394 Base-Backbone interact. energy: -1.952 local terms energy: -252.288091 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -76.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -799.825428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.825428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.825428 (E_RNA) where: Base-Base interactions energy: -563.372 where: short stacking energy: -237.820 Base-Backbone interact. energy: -1.674 local terms energy: -234.778782 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -742.597915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.597915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.597915 (E_RNA) where: Base-Base interactions energy: -501.961 where: short stacking energy: -221.825 Base-Backbone interact. energy: -0.304 local terms energy: -240.332697 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -699.693424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.693424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.693424 (E_RNA) where: Base-Base interactions energy: -482.614 where: short stacking energy: -201.986 Base-Backbone interact. energy: 2.045 local terms energy: -219.124144 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -605.552833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552833 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -181.888 Base-Backbone interact. energy: -1.680 local terms energy: -193.947315 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -536.731403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.731403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.731403 (E_RNA) where: Base-Base interactions energy: -344.027 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.776 local terms energy: -191.928842 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -490.722728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.722728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.722728 (E_RNA) where: Base-Base interactions energy: -312.582 where: short stacking energy: -144.341 Base-Backbone interact. energy: -0.041 local terms energy: -178.099934 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -22.883 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -461.085051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.085051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085051 (E_RNA) where: Base-Base interactions energy: -303.577 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.845 local terms energy: -158.353320 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -22.934 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -885.214924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.214924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.214924 (E_RNA) where: Base-Base interactions energy: -614.405 where: short stacking energy: -265.674 Base-Backbone interact. energy: -0.983 local terms energy: -269.826189 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -76.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -859.502701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.502701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.502701 (E_RNA) where: Base-Base interactions energy: -605.113 where: short stacking energy: -253.067 Base-Backbone interact. energy: -2.040 local terms energy: -252.350177 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -76.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -817.059696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.059696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.059696 (E_RNA) where: Base-Base interactions energy: -564.129 where: short stacking energy: -239.957 Base-Backbone interact. energy: 0.732 local terms energy: -253.662701 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -805.163834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.163834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.163834 (E_RNA) where: Base-Base interactions energy: -562.824 where: short stacking energy: -230.767 Base-Backbone interact. energy: -1.950 local terms energy: -240.390761 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -67.945 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: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -720.974625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.974625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.974625 (E_RNA) where: Base-Base interactions energy: -519.465 where: short stacking energy: -222.697 Base-Backbone interact. energy: 4.041 local terms energy: -205.550703 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -64.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -657.696880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.696880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.696880 (E_RNA) where: Base-Base interactions energy: -477.675 where: short stacking energy: -199.513 Base-Backbone interact. energy: -1.196 local terms energy: -178.825290 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -582.346047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346047 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -167.192 Base-Backbone interact. energy: 0.788 local terms energy: -204.635219 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -542.930988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930988 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -147.803 Base-Backbone interact. energy: -1.032 local terms energy: -189.785977 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -461.314525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.314525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.314525 (E_RNA) where: Base-Base interactions energy: -280.358 where: short stacking energy: -139.561 Base-Backbone interact. energy: -1.240 local terms energy: -179.716518 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -28.654 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -470.516959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.516959 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.743 local terms energy: -174.293498 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -20.844 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -872.567280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.567280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.567280 (E_RNA) where: Base-Base interactions energy: -617.138 where: short stacking energy: -252.805 Base-Backbone interact. energy: -0.581 local terms energy: -254.847866 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -74.343 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -845.654393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.654393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.654393 (E_RNA) where: Base-Base interactions energy: -588.820 where: short stacking energy: -247.303 Base-Backbone interact. energy: -0.838 local terms energy: -255.996038 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -67.722 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -807.090308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.090308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.090308 (E_RNA) where: Base-Base interactions energy: -577.680 where: short stacking energy: -235.159 Base-Backbone interact. energy: -0.613 local terms energy: -228.797914 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -58.886 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -802.476304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.476304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.476304 (E_RNA) where: Base-Base interactions energy: -566.619 where: short stacking energy: -247.982 Base-Backbone interact. energy: -0.389 local terms energy: -235.467795 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -760.372826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.372826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.372826 (E_RNA) where: Base-Base interactions energy: -526.026 where: short stacking energy: -221.099 Base-Backbone interact. energy: -0.776 local terms energy: -233.570785 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -643.687505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.687505 (E_RNA) where: Base-Base interactions energy: -450.771 where: short stacking energy: -188.790 Base-Backbone interact. energy: -1.505 local terms energy: -191.411915 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -40.240 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -588.626218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.626218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626218 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -178.165 Base-Backbone interact. energy: -2.088 local terms energy: -196.929121 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -503.672278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.672278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672278 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.457 local terms energy: -157.941217 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -448.216422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.216422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.216422 (E_RNA) where: Base-Base interactions energy: -300.882 where: short stacking energy: -136.399 Base-Backbone interact. energy: -2.830 local terms energy: -144.504149 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -19.468 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -444.623878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.623878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623878 (E_RNA) where: Base-Base interactions energy: -285.999 where: short stacking energy: -127.838 Base-Backbone interact. energy: -2.030 local terms energy: -156.595058 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -21.050 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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -887.943245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.943245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.943245 (E_RNA) where: Base-Base interactions energy: -624.941 where: short stacking energy: -272.779 Base-Backbone interact. energy: -1.307 local terms energy: -261.694969 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -845.561515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.561515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.561515 (E_RNA) where: Base-Base interactions energy: -591.265 where: short stacking energy: -240.468 Base-Backbone interact. energy: 0.516 local terms energy: -254.812469 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -69.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -799.505026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.505026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.505026 (E_RNA) where: Base-Base interactions energy: -559.320 where: short stacking energy: -227.654 Base-Backbone interact. energy: -0.861 local terms energy: -239.324091 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -821.801626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.801626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.801626 (E_RNA) where: Base-Base interactions energy: -575.889 where: short stacking energy: -250.182 Base-Backbone interact. energy: -0.735 local terms energy: -245.177936 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -739.568704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.568704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.568704 (E_RNA) where: Base-Base interactions energy: -514.961 where: short stacking energy: -221.979 Base-Backbone interact. energy: -0.339 local terms energy: -224.268605 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -596.850349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850349 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -162.424 Base-Backbone interact. energy: 0.688 local terms energy: -190.300582 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -577.635061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635061 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.514 local terms energy: -183.450775 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -487.533219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.533219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.533219 (E_RNA) where: Base-Base interactions energy: -329.794 where: short stacking energy: -157.175 Base-Backbone interact. energy: -1.150 local terms energy: -156.588727 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.386 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -414.020139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.020139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.020139 (E_RNA) where: Base-Base interactions energy: -237.114 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.507 local terms energy: -176.398356 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -411.911189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.911189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.911189 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.807 local terms energy: -164.462264 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -11.054 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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -883.796796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.796796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.796796 (E_RNA) where: Base-Base interactions energy: -618.435 where: short stacking energy: -269.733 Base-Backbone interact. energy: -1.378 local terms energy: -263.983764 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -77.372 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -839.958281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.958281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.958281 (E_RNA) where: Base-Base interactions energy: -591.974 where: short stacking energy: -249.916 Base-Backbone interact. energy: 1.084 local terms energy: -249.068542 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -69.067 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -828.156137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.156137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.156137 (E_RNA) where: Base-Base interactions energy: -565.030 where: short stacking energy: -240.655 Base-Backbone interact. energy: -0.199 local terms energy: -262.926717 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -784.769638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.769638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.769638 (E_RNA) where: Base-Base interactions energy: -561.594 where: short stacking energy: -227.869 Base-Backbone interact. energy: -0.862 local terms energy: -222.313518 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -727.814970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.814970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.814970 (E_RNA) where: Base-Base interactions energy: -496.681 where: short stacking energy: -217.167 Base-Backbone interact. energy: -0.964 local terms energy: -230.169592 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -672.893689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.893689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.893689 (E_RNA) where: Base-Base interactions energy: -461.242 where: short stacking energy: -203.566 Base-Backbone interact. energy: -0.113 local terms energy: -211.537940 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -52.886 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -543.680840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.680840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680840 (E_RNA) where: Base-Base interactions energy: -354.020 where: short stacking energy: -156.671 Base-Backbone interact. energy: 0.874 local terms energy: -190.533911 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -459.028194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.028194 (E_RNA) where: Base-Base interactions energy: -283.513 where: short stacking energy: -125.175 Base-Backbone interact. energy: 0.329 local terms energy: -175.844071 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -421.975041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.975041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.975041 (E_RNA) where: Base-Base interactions energy: -270.539 where: short stacking energy: -120.576 Base-Backbone interact. energy: 1.874 local terms energy: -153.309768 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -434.991290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.991290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.991290 (E_RNA) where: Base-Base interactions energy: -269.839 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.720 local terms energy: -164.431604 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -868.593959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.593959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.593959 (E_RNA) where: Base-Base interactions energy: -616.088 where: short stacking energy: -257.473 Base-Backbone interact. energy: -0.346 local terms energy: -252.159664 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -835.837390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.837390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.837390 (E_RNA) where: Base-Base interactions energy: -589.966 where: short stacking energy: -248.399 Base-Backbone interact. energy: -0.359 local terms energy: -245.513245 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -837.035070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.035070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.035070 (E_RNA) where: Base-Base interactions energy: -602.574 where: short stacking energy: -256.692 Base-Backbone interact. energy: 5.465 local terms energy: -239.926350 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -778.056980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.056980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.056980 (E_RNA) where: Base-Base interactions energy: -532.893 where: short stacking energy: -230.971 Base-Backbone interact. energy: -2.491 local terms energy: -242.672399 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -66.868 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -729.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.951438 (E_RNA) where: Base-Base interactions energy: -488.721 where: short stacking energy: -223.003 Base-Backbone interact. energy: -0.381 local terms energy: -240.850224 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -67.744 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -657.248482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.248482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.248482 (E_RNA) where: Base-Base interactions energy: -453.901 where: short stacking energy: -199.417 Base-Backbone interact. energy: 2.395 local terms energy: -205.742597 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -559.379050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.379050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379050 (E_RNA) where: Base-Base interactions energy: -364.843 where: short stacking energy: -158.207 Base-Backbone interact. energy: 0.858 local terms energy: -195.394725 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -534.526685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526685 (E_RNA) where: Base-Base interactions energy: -340.739 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.137 local terms energy: -193.649966 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -448.363483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.363483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.363483 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -129.421 Base-Backbone interact. energy: -1.077 local terms energy: -175.972831 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -443.664428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.664428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.664428 (E_RNA) where: Base-Base interactions energy: -287.526 where: short stacking energy: -130.254 Base-Backbone interact. energy: 2.954 local terms energy: -159.092860 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -19.799 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -862.311363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.311363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.311363 (E_RNA) where: Base-Base interactions energy: -616.874 where: short stacking energy: -249.936 Base-Backbone interact. energy: -1.192 local terms energy: -244.244718 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -865.577199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.577199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.577199 (E_RNA) where: Base-Base interactions energy: -612.904 where: short stacking energy: -261.229 Base-Backbone interact. energy: -1.762 local terms energy: -250.910759 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -74.331 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -824.268211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.268211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.268211 (E_RNA) where: Base-Base interactions energy: -584.468 where: short stacking energy: -246.772 Base-Backbone interact. energy: 0.869 local terms energy: -240.669663 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -69.059 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -785.426897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.426897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.426897 (E_RNA) where: Base-Base interactions energy: -550.004 where: short stacking energy: -216.401 Base-Backbone interact. energy: -0.963 local terms energy: -234.459373 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -711.082159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.082159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.082159 (E_RNA) where: Base-Base interactions energy: -489.084 where: short stacking energy: -229.566 Base-Backbone interact. energy: -0.710 local terms energy: -221.287716 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -57.336 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -618.559481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.559481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.559481 (E_RNA) where: Base-Base interactions energy: -448.651 where: short stacking energy: -193.130 Base-Backbone interact. energy: 1.987 local terms energy: -171.896095 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -39.116 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -547.999505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.999505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999505 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.386 local terms energy: -179.439427 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -35.883 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -561.293064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293064 (E_RNA) where: Base-Base interactions energy: -369.361 where: short stacking energy: -160.782 Base-Backbone interact. energy: -1.568 local terms energy: -190.364797 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -462.752622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.752622 (E_RNA) where: Base-Base interactions energy: -306.590 where: short stacking energy: -147.970 Base-Backbone interact. energy: 3.656 local terms energy: -159.818396 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -21.751 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -402.366797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.366797 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.291 local terms energy: -133.668844 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -860.395660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.395660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.395660 (E_RNA) where: Base-Base interactions energy: -598.514 where: short stacking energy: -251.351 Base-Backbone interact. energy: -0.931 local terms energy: -260.950701 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -66.976 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -863.982541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.982541 (E_RNA) where: Base-Base interactions energy: -604.464 where: short stacking energy: -265.392 Base-Backbone interact. energy: -1.068 local terms energy: -258.449896 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -75.392 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -789.856881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.856881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.856881 (E_RNA) where: Base-Base interactions energy: -547.464 where: short stacking energy: -232.952 Base-Backbone interact. energy: 1.221 local terms energy: -243.614425 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -761.110950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.110950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.110950 (E_RNA) where: Base-Base interactions energy: -546.078 where: short stacking energy: -210.284 Base-Backbone interact. energy: -3.894 local terms energy: -211.138627 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -53.277 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -697.333071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.333071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.333071 (E_RNA) where: Base-Base interactions energy: -475.315 where: short stacking energy: -201.964 Base-Backbone interact. energy: -0.540 local terms energy: -221.478236 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -565.033838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033838 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -162.055 Base-Backbone interact. energy: 2.442 local terms energy: -200.748604 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -634.975751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.975751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.975751 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -188.868 Base-Backbone interact. energy: -1.673 local terms energy: -201.317745 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -47.075 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -572.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654536 (E_RNA) where: Base-Base interactions energy: -362.825 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.591 local terms energy: -209.238874 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -454.025241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.025241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.025241 (E_RNA) where: Base-Base interactions energy: -289.848 where: short stacking energy: -130.259 Base-Backbone interact. energy: 2.432 local terms energy: -166.609424 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.661 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -389.791340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.791340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.791340 (E_RNA) where: Base-Base interactions energy: -234.346 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.295 local terms energy: -155.150368 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -887.160166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.160166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.160166 (E_RNA) where: Base-Base interactions energy: -617.670 where: short stacking energy: -266.505 Base-Backbone interact. energy: -1.743 local terms energy: -267.747985 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -74.290 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -841.084063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.084063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.084063 (E_RNA) where: Base-Base interactions energy: -588.330 where: short stacking energy: -233.093 Base-Backbone interact. energy: -0.398 local terms energy: -252.355793 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -68.501 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: 460 Temperature: 1.000000 Total energy: -810.649722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.649722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.649722 (E_RNA) where: Base-Base interactions energy: -565.646 where: short stacking energy: -234.030 Base-Backbone interact. energy: -0.486 local terms energy: -244.517802 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -771.915851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.915851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.915851 (E_RNA) where: Base-Base interactions energy: -531.010 where: short stacking energy: -208.663 Base-Backbone interact. energy: -1.985 local terms energy: -238.920745 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -698.241273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.241273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.241273 (E_RNA) where: Base-Base interactions energy: -484.262 where: short stacking energy: -215.087 Base-Backbone interact. energy: -0.442 local terms energy: -213.536936 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -540.115543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115543 (E_RNA) where: Base-Base interactions energy: -363.247 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.810 local terms energy: -176.058405 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -21.112 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -627.189473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.189473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.189473 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -195.274 Base-Backbone interact. energy: -0.792 local terms energy: -187.982305 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.148 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -551.476590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476590 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.372 local terms energy: -184.139993 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -442.469657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.469657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469657 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.303 local terms energy: -190.750897 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -28.754 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -420.438319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.438319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438319 (E_RNA) where: Base-Base interactions energy: -272.445 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.086 local terms energy: -147.906969 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -15.693 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -873.318954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.318954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.318954 (E_RNA) where: Base-Base interactions energy: -623.468 where: short stacking energy: -264.829 Base-Backbone interact. energy: -1.530 local terms energy: -248.320729 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -850.107131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.107131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.107131 (E_RNA) where: Base-Base interactions energy: -601.706 where: short stacking energy: -253.432 Base-Backbone interact. energy: 0.400 local terms energy: -248.801227 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -824.253039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.253039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.253039 (E_RNA) where: Base-Base interactions energy: -576.325 where: short stacking energy: -240.436 Base-Backbone interact. energy: -0.995 local terms energy: -246.932906 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -68.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -794.283496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.283496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.283496 (E_RNA) where: Base-Base interactions energy: -545.206 where: short stacking energy: -227.179 Base-Backbone interact. energy: -3.034 local terms energy: -246.043776 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -708.414685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.414685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.414685 (E_RNA) where: Base-Base interactions energy: -493.774 where: short stacking energy: -220.983 Base-Backbone interact. energy: -0.081 local terms energy: -214.559636 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -60.390 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -622.333408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.333408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.333408 (E_RNA) where: Base-Base interactions energy: -424.821 where: short stacking energy: -176.616 Base-Backbone interact. energy: -1.342 local terms energy: -196.170751 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -573.938350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938350 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -167.015 Base-Backbone interact. energy: -1.388 local terms energy: -196.953665 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -453.247384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.247384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247384 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -122.544 Base-Backbone interact. energy: -1.988 local terms energy: -186.616377 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -427.137143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.137143 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.957 local terms energy: -163.789981 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -406.779745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.779745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.779745 (E_RNA) where: Base-Base interactions energy: -265.418 where: short stacking energy: -118.868 Base-Backbone interact. energy: -2.397 local terms energy: -138.964773 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -874.318289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.318289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.318289 (E_RNA) where: Base-Base interactions energy: -611.250 where: short stacking energy: -272.968 Base-Backbone interact. energy: -2.664 local terms energy: -260.404415 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -854.498952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.498952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.498952 (E_RNA) where: Base-Base interactions energy: -591.698 where: short stacking energy: -246.153 Base-Backbone interact. energy: -2.252 local terms energy: -260.548459 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -811.096246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.096246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.096246 (E_RNA) where: Base-Base interactions energy: -561.189 where: short stacking energy: -238.250 Base-Backbone interact. energy: -2.678 local terms energy: -247.229891 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -802.903850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.903850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.903850 (E_RNA) where: Base-Base interactions energy: -555.152 where: short stacking energy: -234.515 Base-Backbone interact. energy: -1.475 local terms energy: -246.277025 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -734.041401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.041401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.041401 (E_RNA) where: Base-Base interactions energy: -497.276 where: short stacking energy: -225.334 Base-Backbone interact. energy: 1.514 local terms energy: -238.279513 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -627.795695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.795695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.795695 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -171.126 Base-Backbone interact. energy: -1.668 local terms energy: -202.867915 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -570.172271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.172271 (E_RNA) where: Base-Base interactions energy: -380.867 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.639 local terms energy: -188.666667 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -442.644784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.644784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.644784 (E_RNA) where: Base-Base interactions energy: -271.546 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.982 local terms energy: -170.116969 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -425.786652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.786652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.786652 (E_RNA) where: Base-Base interactions energy: -269.014 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.825 local terms energy: -155.947349 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -410.190691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.190691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.190691 (E_RNA) where: Base-Base interactions energy: -243.154 where: short stacking energy: -116.042 Base-Backbone interact. energy: -1.039 local terms energy: -165.997826 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -880.731653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.731653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.731653 (E_RNA) where: Base-Base interactions energy: -623.276 where: short stacking energy: -260.256 Base-Backbone interact. energy: -1.759 local terms energy: -255.696427 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -71.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -834.022243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.022243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.022243 (E_RNA) where: Base-Base interactions energy: -587.996 where: short stacking energy: -234.659 Base-Backbone interact. energy: -1.064 local terms energy: -244.962513 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -810.630679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.630679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.630679 (E_RNA) where: Base-Base interactions energy: -583.984 where: short stacking energy: -244.937 Base-Backbone interact. energy: -2.013 local terms energy: -224.633324 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -796.483112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.483112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.483112 (E_RNA) where: Base-Base interactions energy: -553.257 where: short stacking energy: -239.710 Base-Backbone interact. energy: -0.037 local terms energy: -243.188947 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -740.387612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.387612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.387612 (E_RNA) where: Base-Base interactions energy: -510.231 where: short stacking energy: -232.447 Base-Backbone interact. energy: -1.905 local terms energy: -228.251959 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -70.781 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -655.284380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.284380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.284380 (E_RNA) where: Base-Base interactions energy: -461.550 where: short stacking energy: -196.438 Base-Backbone interact. energy: -0.901 local terms energy: -192.832961 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -565.234220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.234220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234220 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -174.510 Base-Backbone interact. energy: 2.805 local terms energy: -191.407735 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -469.808376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.808376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.808376 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.664 local terms energy: -175.628733 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -34.320 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -426.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.240831 (E_RNA) where: Base-Base interactions energy: -246.670 where: short stacking energy: -120.859 Base-Backbone interact. energy: -1.968 local terms energy: -177.602484 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -423.289122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.289122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.289122 (E_RNA) where: Base-Base interactions energy: -254.502 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.788 local terms energy: -167.999521 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -24.395 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -881.938158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.938158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.938158 (E_RNA) where: Base-Base interactions energy: -622.723 where: short stacking energy: -275.937 Base-Backbone interact. energy: -1.589 local terms energy: -257.626062 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -71.247 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -859.795816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.795816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.795816 (E_RNA) where: Base-Base interactions energy: -596.197 where: short stacking energy: -247.547 Base-Backbone interact. energy: -2.734 local terms energy: -260.865148 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -73.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -808.850399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.850399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.850399 (E_RNA) where: Base-Base interactions energy: -571.125 where: short stacking energy: -239.105 Base-Backbone interact. energy: 0.493 local terms energy: -238.218412 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -791.987540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.987540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.987540 (E_RNA) where: Base-Base interactions energy: -556.606 where: short stacking energy: -238.480 Base-Backbone interact. energy: 1.897 local terms energy: -237.278821 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -70.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -727.220187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.220187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.220187 (E_RNA) where: Base-Base interactions energy: -498.480 where: short stacking energy: -231.504 Base-Backbone interact. energy: 0.149 local terms energy: -228.888798 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -674.221643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.221643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.221643 (E_RNA) where: Base-Base interactions energy: -463.756 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.235 local terms energy: -210.230544 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -46.475 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -579.791623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791623 (E_RNA) where: Base-Base interactions energy: -377.594 where: short stacking energy: -169.756 Base-Backbone interact. energy: 3.448 local terms energy: -205.645771 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -45.607 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -489.331229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.331229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331229 (E_RNA) where: Base-Base interactions energy: -306.117 where: short stacking energy: -155.746 Base-Backbone interact. energy: -1.341 local terms energy: -181.873191 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -439.986093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.986093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.986093 (E_RNA) where: Base-Base interactions energy: -290.338 where: short stacking energy: -140.488 Base-Backbone interact. energy: 0.502 local terms energy: -150.150403 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -374.884255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.884255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.884255 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.429 local terms energy: -140.986572 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -17.721 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: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -870.148893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.148893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.148893 (E_RNA) where: Base-Base interactions energy: -602.344 where: short stacking energy: -250.189 Base-Backbone interact. energy: -0.976 local terms energy: -266.828536 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -835.467113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.467113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.467113 (E_RNA) where: Base-Base interactions energy: -587.565 where: short stacking energy: -244.553 Base-Backbone interact. energy: -1.313 local terms energy: -246.588954 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -811.072982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.072982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.072982 (E_RNA) where: Base-Base interactions energy: -562.184 where: short stacking energy: -242.879 Base-Backbone interact. energy: -1.084 local terms energy: -247.805012 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -62.927 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -796.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.500333 (E_RNA) where: Base-Base interactions energy: -546.341 where: short stacking energy: -241.870 Base-Backbone interact. energy: -1.168 local terms energy: -248.991045 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -720.801246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.801246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.801246 (E_RNA) where: Base-Base interactions energy: -486.066 where: short stacking energy: -229.190 Base-Backbone interact. energy: 1.047 local terms energy: -235.782008 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -657.805146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.805146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.805146 (E_RNA) where: Base-Base interactions energy: -439.517 where: short stacking energy: -188.466 Base-Backbone interact. energy: -0.369 local terms energy: -217.919086 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -46.494 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -562.969064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969064 (E_RNA) where: Base-Base interactions energy: -364.785 where: short stacking energy: -165.215 Base-Backbone interact. energy: 1.226 local terms energy: -199.409689 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -31.845 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -475.719760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.719760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.719760 (E_RNA) where: Base-Base interactions energy: -296.797 where: short stacking energy: -155.083 Base-Backbone interact. energy: -1.169 local terms energy: -177.753470 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -431.835301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.835301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.835301 (E_RNA) where: Base-Base interactions energy: -265.446 where: short stacking energy: -123.519 Base-Backbone interact. energy: -2.250 local terms energy: -164.139137 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -415.827244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.827244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.827244 (E_RNA) where: Base-Base interactions energy: -247.623 where: short stacking energy: -119.689 Base-Backbone interact. energy: 1.614 local terms energy: -169.818103 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -889.777616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.777616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.777616 (E_RNA) where: Base-Base interactions energy: -629.270 where: short stacking energy: -262.611 Base-Backbone interact. energy: -1.474 local terms energy: -259.033701 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -71.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -856.858747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.858747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.858747 (E_RNA) where: Base-Base interactions energy: -586.779 where: short stacking energy: -234.112 Base-Backbone interact. energy: -0.796 local terms energy: -269.283828 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -79.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -815.306875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.306875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.306875 (E_RNA) where: Base-Base interactions energy: -565.875 where: short stacking energy: -225.366 Base-Backbone interact. energy: -1.569 local terms energy: -247.863188 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -63.242 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -769.459281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.459281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.459281 (E_RNA) where: Base-Base interactions energy: -538.720 where: short stacking energy: -220.977 Base-Backbone interact. energy: -1.468 local terms energy: -229.270967 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -708.468032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.468032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.468032 (E_RNA) where: Base-Base interactions energy: -491.258 where: short stacking energy: -206.030 Base-Backbone interact. energy: 0.448 local terms energy: -217.658777 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -655.862113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.862113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.862113 (E_RNA) where: Base-Base interactions energy: -447.679 where: short stacking energy: -212.904 Base-Backbone interact. energy: -0.432 local terms energy: -207.751003 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -563.867222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867222 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.751 local terms energy: -178.458126 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -504.369246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369246 (E_RNA) where: Base-Base interactions energy: -324.012 where: short stacking energy: -167.244 Base-Backbone interact. energy: 0.951 local terms energy: -181.307977 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -29.407 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -425.438299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.438299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.438299 (E_RNA) where: Base-Base interactions energy: -254.296 where: short stacking energy: -121.381 Base-Backbone interact. energy: 1.026 local terms energy: -172.169140 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -25.508 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -433.074721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.074721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.074721 (E_RNA) where: Base-Base interactions energy: -272.625 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.734 local terms energy: -159.715836 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -18.299 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -890.098897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.098897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.098897 (E_RNA) where: Base-Base interactions energy: -622.591 where: short stacking energy: -250.092 Base-Backbone interact. energy: -1.265 local terms energy: -266.242509 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -72.180 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: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -845.414403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.414403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.414403 (E_RNA) where: Base-Base interactions energy: -594.129 where: short stacking energy: -252.728 Base-Backbone interact. energy: -0.629 local terms energy: -250.656600 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -805.824149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.824149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.824149 (E_RNA) where: Base-Base interactions energy: -575.886 where: short stacking energy: -239.275 Base-Backbone interact. energy: 0.704 local terms energy: -230.642844 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -784.227540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.227540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.227540 (E_RNA) where: Base-Base interactions energy: -547.300 where: short stacking energy: -223.873 Base-Backbone interact. energy: -1.975 local terms energy: -234.952064 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -706.522623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.522623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.522623 (E_RNA) where: Base-Base interactions energy: -481.878 where: short stacking energy: -218.555 Base-Backbone interact. energy: -0.825 local terms energy: -223.819158 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -647.928429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.928429 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -198.781 Base-Backbone interact. energy: -1.042 local terms energy: -204.283206 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -556.531274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531274 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.625 local terms energy: -185.222678 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -27.622 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -432.964047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.964047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.964047 (E_RNA) where: Base-Base interactions energy: -267.401 where: short stacking energy: -120.297 Base-Backbone interact. energy: 0.398 local terms energy: -165.961662 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -15.543 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -416.192983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.192983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.192983 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -107.543 Base-Backbone interact. energy: 0.296 local terms energy: -165.672914 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -432.858706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.858706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.858706 (E_RNA) where: Base-Base interactions energy: -273.877 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.721 local terms energy: -158.261487 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -24.757 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -863.125155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.125155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.125155 (E_RNA) where: Base-Base interactions energy: -598.446 where: short stacking energy: -247.675 Base-Backbone interact. energy: -0.123 local terms energy: -264.555531 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -867.505441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.505441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.505441 (E_RNA) where: Base-Base interactions energy: -608.684 where: short stacking energy: -248.120 Base-Backbone interact. energy: -0.661 local terms energy: -258.160370 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -794.790977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.790977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.790977 (E_RNA) where: Base-Base interactions energy: -542.455 where: short stacking energy: -228.787 Base-Backbone interact. energy: -1.503 local terms energy: -250.832974 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -792.161462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.161462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.161462 (E_RNA) where: Base-Base interactions energy: -550.499 where: short stacking energy: -241.599 Base-Backbone interact. energy: 1.308 local terms energy: -242.970500 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -678.337761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.337761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.337761 (E_RNA) where: Base-Base interactions energy: -454.852 where: short stacking energy: -199.841 Base-Backbone interact. energy: -1.087 local terms energy: -222.398646 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -683.231007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.231007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.231007 (E_RNA) where: Base-Base interactions energy: -468.845 where: short stacking energy: -202.562 Base-Backbone interact. energy: -0.292 local terms energy: -214.093704 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -560.084678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084678 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.828 local terms energy: -186.791683 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -474.154959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.154959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.154959 (E_RNA) where: Base-Base interactions energy: -290.616 where: short stacking energy: -137.707 Base-Backbone interact. energy: -1.900 local terms energy: -181.638223 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -429.812112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.812112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.812112 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.747 local terms energy: -154.291844 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -432.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.830029 (E_RNA) where: Base-Base interactions energy: -258.212 where: short stacking energy: -112.532 Base-Backbone interact. energy: 0.925 local terms energy: -175.543175 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -865.275558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.275558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.275558 (E_RNA) where: Base-Base interactions energy: -607.435 where: short stacking energy: -246.853 Base-Backbone interact. energy: -1.258 local terms energy: -256.583457 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -69.573 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -860.606359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.606359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.606359 (E_RNA) where: Base-Base interactions energy: -597.585 where: short stacking energy: -248.460 Base-Backbone interact. energy: -1.327 local terms energy: -261.694142 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -803.586745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.586745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.586745 (E_RNA) where: Base-Base interactions energy: -572.846 where: short stacking energy: -234.266 Base-Backbone interact. energy: -2.191 local terms energy: -228.550171 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -777.677215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.677215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.677215 (E_RNA) where: Base-Base interactions energy: -549.503 where: short stacking energy: -217.133 Base-Backbone interact. energy: 0.092 local terms energy: -228.266344 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -676.750108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.750108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.750108 (E_RNA) where: Base-Base interactions energy: -452.176 where: short stacking energy: -201.427 Base-Backbone interact. energy: 1.240 local terms energy: -225.814645 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -702.426376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.426376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.426376 (E_RNA) where: Base-Base interactions energy: -470.953 where: short stacking energy: -206.555 Base-Backbone interact. energy: 1.858 local terms energy: -233.332201 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -548.512829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.512829 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -165.319 Base-Backbone interact. energy: 1.712 local terms energy: -171.695823 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -23.787 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: 469 Temperature: 1.250000 Total energy: -484.235989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.235989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.235989 (E_RNA) where: Base-Base interactions energy: -311.427 where: short stacking energy: -152.873 Base-Backbone interact. energy: -2.755 local terms energy: -170.054295 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -26.899 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -457.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.093825 (E_RNA) where: Base-Base interactions energy: -277.177 where: short stacking energy: -132.050 Base-Backbone interact. energy: -1.186 local terms energy: -178.731067 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -30.024 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -434.408138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.408138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.408138 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.611 local terms energy: -169.522771 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -17.916 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -869.833843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.833843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.833843 (E_RNA) where: Base-Base interactions energy: -605.905 where: short stacking energy: -240.757 Base-Backbone interact. energy: -2.174 local terms energy: -261.755011 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -69.655 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -863.935654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.935654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.935654 (E_RNA) where: Base-Base interactions energy: -612.050 where: short stacking energy: -251.952 Base-Backbone interact. energy: -0.609 local terms energy: -251.277500 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -793.138872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.138872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.138872 (E_RNA) where: Base-Base interactions energy: -550.651 where: short stacking energy: -226.895 Base-Backbone interact. energy: -1.101 local terms energy: -241.387322 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -794.843033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.843033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.843033 (E_RNA) where: Base-Base interactions energy: -556.043 where: short stacking energy: -241.479 Base-Backbone interact. energy: -2.502 local terms energy: -236.298121 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -739.108978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.108978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.108978 (E_RNA) where: Base-Base interactions energy: -507.538 where: short stacking energy: -230.729 Base-Backbone interact. energy: -0.461 local terms energy: -231.110633 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -657.104444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.104444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.104444 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -190.063 Base-Backbone interact. energy: 2.901 local terms energy: -214.638891 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -586.683854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683854 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -184.321 Base-Backbone interact. energy: -0.968 local terms energy: -197.492134 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -45.368 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: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -523.801246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.801246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.801246 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -150.360 Base-Backbone interact. energy: -1.372 local terms energy: -186.869134 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -30.780 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -444.725936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.725936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.725936 (E_RNA) where: Base-Base interactions energy: -262.891 where: short stacking energy: -129.280 Base-Backbone interact. energy: 0.618 local terms energy: -182.452669 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -418.152522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.152522 (E_RNA) where: Base-Base interactions energy: -277.917 where: short stacking energy: -126.394 Base-Backbone interact. energy: 1.150 local terms energy: -141.385199 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -845.205771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.205771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.205771 (E_RNA) where: Base-Base interactions energy: -595.918 where: short stacking energy: -246.595 Base-Backbone interact. energy: -2.108 local terms energy: -247.179871 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -884.418378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.418378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.418378 (E_RNA) where: Base-Base interactions energy: -621.307 where: short stacking energy: -259.965 Base-Backbone interact. energy: -2.521 local terms energy: -260.590211 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -72.695 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -814.256624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.256624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.256624 (E_RNA) where: Base-Base interactions energy: -571.670 where: short stacking energy: -246.167 Base-Backbone interact. energy: -1.682 local terms energy: -240.905135 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -794.446393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.446393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.446393 (E_RNA) where: Base-Base interactions energy: -573.616 where: short stacking energy: -225.259 Base-Backbone interact. energy: -1.119 local terms energy: -219.711961 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -55.312 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -740.457609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.457609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.457609 (E_RNA) where: Base-Base interactions energy: -507.461 where: short stacking energy: -220.592 Base-Backbone interact. energy: 0.410 local terms energy: -233.407105 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -617.416925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.416925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.416925 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -186.609 Base-Backbone interact. energy: -0.437 local terms energy: -205.341708 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -614.943793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.943793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.943793 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -177.345 Base-Backbone interact. energy: -0.617 local terms energy: -197.691250 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -39.395 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: 471 Temperature: 1.250000 Total energy: -548.646926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646926 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.716 local terms energy: -176.554886 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -468.839330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.839330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.839330 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -142.802 Base-Backbone interact. energy: 1.297 local terms energy: -172.370387 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -424.863065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.863065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.863065 (E_RNA) where: Base-Base interactions energy: -265.076 where: short stacking energy: -134.018 Base-Backbone interact. energy: 0.824 local terms energy: -160.611034 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -23.176 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -874.546422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.546422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.546422 (E_RNA) where: Base-Base interactions energy: -617.440 where: short stacking energy: -249.717 Base-Backbone interact. energy: -1.712 local terms energy: -255.393858 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -831.119762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.119762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.119762 (E_RNA) where: Base-Base interactions energy: -579.503 where: short stacking energy: -227.772 Base-Backbone interact. energy: -0.596 local terms energy: -251.020396 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -70.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -798.724770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.724770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.724770 (E_RNA) where: Base-Base interactions energy: -557.852 where: short stacking energy: -226.222 Base-Backbone interact. energy: 0.321 local terms energy: -241.193411 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -800.839104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.839104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.839104 (E_RNA) where: Base-Base interactions energy: -565.563 where: short stacking energy: -232.420 Base-Backbone interact. energy: -0.858 local terms energy: -234.418744 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -746.468483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.468483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.468483 (E_RNA) where: Base-Base interactions energy: -513.498 where: short stacking energy: -217.000 Base-Backbone interact. energy: -0.585 local terms energy: -232.385397 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -640.043001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.043001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.043001 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -181.880 Base-Backbone interact. energy: -2.375 local terms energy: -222.872145 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -604.161317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161317 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -187.250 Base-Backbone interact. energy: 0.973 local terms energy: -188.321958 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -539.393607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.393607 (E_RNA) where: Base-Base interactions energy: -339.448 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.011 local terms energy: -199.934472 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -455.646131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.646131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.646131 (E_RNA) where: Base-Base interactions energy: -290.536 where: short stacking energy: -141.203 Base-Backbone interact. energy: 1.319 local terms energy: -166.429011 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -31.961 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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -435.605146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.605146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.605146 (E_RNA) where: Base-Base interactions energy: -289.078 where: short stacking energy: -138.879 Base-Backbone interact. energy: -2.360 local terms energy: -144.167383 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -895.542964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.542964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.542964 (E_RNA) where: Base-Base interactions energy: -626.693 where: short stacking energy: -251.761 Base-Backbone interact. energy: -1.495 local terms energy: -267.355165 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -74.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -840.616061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.616061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.616061 (E_RNA) where: Base-Base interactions energy: -592.420 where: short stacking energy: -254.415 Base-Backbone interact. energy: -0.102 local terms energy: -248.094045 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -808.360632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.360632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.360632 (E_RNA) where: Base-Base interactions energy: -568.059 where: short stacking energy: -222.649 Base-Backbone interact. energy: -1.344 local terms energy: -238.957071 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -66.455 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -781.282502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.282502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.282502 (E_RNA) where: Base-Base interactions energy: -559.017 where: short stacking energy: -229.724 Base-Backbone interact. energy: 2.274 local terms energy: -224.539639 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -735.702007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.702007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.702007 (E_RNA) where: Base-Base interactions energy: -508.676 where: short stacking energy: -210.653 Base-Backbone interact. energy: -0.503 local terms energy: -226.523463 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -67.100 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -620.484644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.484644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.484644 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -180.415 Base-Backbone interact. energy: -0.943 local terms energy: -197.662104 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -590.383512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383512 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -179.171 Base-Backbone interact. energy: -0.312 local terms energy: -188.010869 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -463.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.624251 (E_RNA) where: Base-Base interactions energy: -283.816 where: short stacking energy: -127.073 Base-Backbone interact. energy: 0.655 local terms energy: -180.462988 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -504.744529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.744529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.744529 (E_RNA) where: Base-Base interactions energy: -332.997 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.718 local terms energy: -171.029052 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -24.211 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -418.905180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.905180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.905180 (E_RNA) where: Base-Base interactions energy: -268.116 where: short stacking energy: -123.860 Base-Backbone interact. energy: 2.125 local terms energy: -152.913935 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.679 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -848.305570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.305570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.305570 (E_RNA) where: Base-Base interactions energy: -596.186 where: short stacking energy: -266.667 Base-Backbone interact. energy: -1.531 local terms energy: -250.588547 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -70.560 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: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -871.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.473139 (E_RNA) where: Base-Base interactions energy: -615.786 where: short stacking energy: -251.287 Base-Backbone interact. energy: -0.428 local terms energy: -255.259539 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -821.183797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.183797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.183797 (E_RNA) where: Base-Base interactions energy: -585.865 where: short stacking energy: -241.296 Base-Backbone interact. energy: -2.101 local terms energy: -233.218174 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -67.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -769.339838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.339838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.339838 (E_RNA) where: Base-Base interactions energy: -537.626 where: short stacking energy: -218.540 Base-Backbone interact. energy: -1.750 local terms energy: -229.963685 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -738.398768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.398768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.398768 (E_RNA) where: Base-Base interactions energy: -526.376 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.351 local terms energy: -211.672135 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -640.773503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.773503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.773503 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -202.366 Base-Backbone interact. energy: 0.472 local terms energy: -205.475400 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -566.242657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242657 (E_RNA) where: Base-Base interactions energy: -376.118 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.036 local terms energy: -190.087827 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -467.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308096 (E_RNA) where: Base-Base interactions energy: -308.614 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.802 local terms energy: -157.892731 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -19.359 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -488.892325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.892325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892325 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -141.659 Base-Backbone interact. energy: -0.500 local terms energy: -150.937960 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -22.720 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -421.912542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.912542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.912542 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -131.361 Base-Backbone interact. energy: 0.816 local terms energy: -155.923933 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -25.966 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -841.578808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.578808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.578808 (E_RNA) where: Base-Base interactions energy: -593.399 where: short stacking energy: -256.331 Base-Backbone interact. energy: -0.577 local terms energy: -247.603283 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -64.326 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -866.690709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.690709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.690709 (E_RNA) where: Base-Base interactions energy: -614.015 where: short stacking energy: -257.939 Base-Backbone interact. energy: -0.448 local terms energy: -252.227048 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -66.876 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -813.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.633116 (E_RNA) where: Base-Base interactions energy: -574.816 where: short stacking energy: -235.282 Base-Backbone interact. energy: -0.436 local terms energy: -238.380655 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -789.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.575404 (E_RNA) where: Base-Base interactions energy: -558.520 where: short stacking energy: -216.953 Base-Backbone interact. energy: -1.525 local terms energy: -229.530743 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -732.468587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.468587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.468587 (E_RNA) where: Base-Base interactions energy: -504.165 where: short stacking energy: -216.079 Base-Backbone interact. energy: -1.277 local terms energy: -227.027153 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -669.819592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.819592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.819592 (E_RNA) where: Base-Base interactions energy: -463.173 where: short stacking energy: -198.997 Base-Backbone interact. energy: 2.001 local terms energy: -208.647551 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -554.176270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.176270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176270 (E_RNA) where: Base-Base interactions energy: -363.310 where: short stacking energy: -161.382 Base-Backbone interact. energy: -1.048 local terms energy: -189.818406 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -538.210190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.210190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210190 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -161.888 Base-Backbone interact. energy: -1.181 local terms energy: -169.879337 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -420.126992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.126992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.126992 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -127.820 Base-Backbone interact. energy: -0.705 local terms energy: -159.900447 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -432.055678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.055678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.055678 (E_RNA) where: Base-Base interactions energy: -269.910 where: short stacking energy: -128.232 Base-Backbone interact. energy: 0.160 local terms energy: -162.305536 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -849.003928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.003928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.003928 (E_RNA) where: Base-Base interactions energy: -598.657 where: short stacking energy: -256.491 Base-Backbone interact. energy: -0.840 local terms energy: -249.506497 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -829.811548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.811548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.811548 (E_RNA) where: Base-Base interactions energy: -574.265 where: short stacking energy: -238.479 Base-Backbone interact. energy: -0.264 local terms energy: -255.282992 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -829.289672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.289672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.289672 (E_RNA) where: Base-Base interactions energy: -587.454 where: short stacking energy: -238.099 Base-Backbone interact. energy: -1.004 local terms energy: -240.831448 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -797.904237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.904237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.904237 (E_RNA) where: Base-Base interactions energy: -564.205 where: short stacking energy: -223.485 Base-Backbone interact. energy: -3.549 local terms energy: -230.150286 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -763.711312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.711312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.711312 (E_RNA) where: Base-Base interactions energy: -536.885 where: short stacking energy: -229.938 Base-Backbone interact. energy: 0.320 local terms energy: -227.146646 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -64.246 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -648.072446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.072446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.072446 (E_RNA) where: Base-Base interactions energy: -446.665 where: short stacking energy: -195.745 Base-Backbone interact. energy: -0.576 local terms energy: -200.831576 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.025 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -587.483598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.483598 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -179.247 Base-Backbone interact. energy: -1.153 local terms energy: -209.161332 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -48.497 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: 476 Temperature: 1.250000 Total energy: -513.629138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629138 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.938 local terms energy: -182.208116 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -28.041 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -435.144812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.144812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.144812 (E_RNA) where: Base-Base interactions energy: -263.823 where: short stacking energy: -122.041 Base-Backbone interact. energy: -0.738 local terms energy: -170.583620 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -419.581358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.581358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.581358 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.465 local terms energy: -171.895166 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -26.163 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -878.457294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.457294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.457294 (E_RNA) where: Base-Base interactions energy: -616.664 where: short stacking energy: -245.947 Base-Backbone interact. energy: -1.329 local terms energy: -260.463752 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -68.466 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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -860.913700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.913700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.913700 (E_RNA) where: Base-Base interactions energy: -608.501 where: short stacking energy: -265.645 Base-Backbone interact. energy: -1.981 local terms energy: -250.431728 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -828.616631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.616631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.616631 (E_RNA) where: Base-Base interactions energy: -578.807 where: short stacking energy: -241.633 Base-Backbone interact. energy: -0.534 local terms energy: -249.275102 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -797.508217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.508217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.508217 (E_RNA) where: Base-Base interactions energy: -562.719 where: short stacking energy: -240.345 Base-Backbone interact. energy: 6.950 local terms energy: -241.739311 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -784.371800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.371800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.371800 (E_RNA) where: Base-Base interactions energy: -552.750 where: short stacking energy: -234.802 Base-Backbone interact. energy: -0.257 local terms energy: -231.364631 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -638.558588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.558588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.558588 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.036 local terms energy: -204.756736 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -44.544 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -575.867434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867434 (E_RNA) where: Base-Base interactions energy: -368.902 where: short stacking energy: -156.958 Base-Backbone interact. energy: -1.364 local terms energy: -205.601516 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -533.624588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624588 (E_RNA) where: Base-Base interactions energy: -350.676 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.123 local terms energy: -182.825820 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -38.975 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -450.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.959634 (E_RNA) where: Base-Base interactions energy: -286.396 where: short stacking energy: -146.593 Base-Backbone interact. energy: -1.098 local terms energy: -163.465387 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -407.569438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.569438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.569438 (E_RNA) where: Base-Base interactions energy: -249.025 where: short stacking energy: -116.699 Base-Backbone interact. energy: -1.944 local terms energy: -156.600507 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -17.918 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -892.905961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.905961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.905961 (E_RNA) where: Base-Base interactions energy: -614.505 where: short stacking energy: -249.034 Base-Backbone interact. energy: -2.281 local terms energy: -276.119580 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -71.203 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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -827.919491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.919491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.919491 (E_RNA) where: Base-Base interactions energy: -582.730 where: short stacking energy: -249.111 Base-Backbone interact. energy: -1.560 local terms energy: -243.629571 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -815.883123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.883123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.883123 (E_RNA) where: Base-Base interactions energy: -596.357 where: short stacking energy: -233.359 Base-Backbone interact. energy: -0.589 local terms energy: -218.937608 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -796.733925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.733925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.733925 (E_RNA) where: Base-Base interactions energy: -569.124 where: short stacking energy: -226.761 Base-Backbone interact. energy: -0.582 local terms energy: -227.028806 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -753.476311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.476311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.476311 (E_RNA) where: Base-Base interactions energy: -521.745 where: short stacking energy: -228.391 Base-Backbone interact. energy: -0.271 local terms energy: -231.460919 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -643.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.619767 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -197.276 Base-Backbone interact. energy: -1.603 local terms energy: -210.791314 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -600.712458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712458 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.449 local terms energy: -201.873984 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -485.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.225639 (E_RNA) where: Base-Base interactions energy: -334.325 where: short stacking energy: -141.930 Base-Backbone interact. energy: 2.239 local terms energy: -153.139470 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -459.871307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.871307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.871307 (E_RNA) where: Base-Base interactions energy: -302.801 where: short stacking energy: -134.158 Base-Backbone interact. energy: -1.082 local terms energy: -155.988088 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -17.706 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -395.175735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.175735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.175735 (E_RNA) where: Base-Base interactions energy: -243.148 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.366 local terms energy: -151.661589 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -891.844092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.844092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.844092 (E_RNA) where: Base-Base interactions energy: -628.244 where: short stacking energy: -262.381 Base-Backbone interact. energy: -0.796 local terms energy: -262.804369 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -841.408781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.408781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.408781 (E_RNA) where: Base-Base interactions energy: -586.485 where: short stacking energy: -247.711 Base-Backbone interact. energy: -0.896 local terms energy: -254.027311 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -804.950429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.950429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.950429 (E_RNA) where: Base-Base interactions energy: -550.205 where: short stacking energy: -225.743 Base-Backbone interact. energy: -2.824 local terms energy: -251.920811 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -811.320993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.320993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.320993 (E_RNA) where: Base-Base interactions energy: -588.077 where: short stacking energy: -237.372 Base-Backbone interact. energy: -0.762 local terms energy: -222.481752 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -61.579 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: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -772.254810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.254810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.254810 (E_RNA) where: Base-Base interactions energy: -545.341 where: short stacking energy: -243.278 Base-Backbone interact. energy: 0.142 local terms energy: -227.055848 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -664.265484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.265484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.265484 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -204.020 Base-Backbone interact. energy: -1.153 local terms energy: -207.168098 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -44.034 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -582.484234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484234 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -187.568 Base-Backbone interact. energy: -0.485 local terms energy: -191.291007 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -538.238643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238643 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -167.433 Base-Backbone interact. energy: -1.318 local terms energy: -162.272719 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -36.133 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: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -453.431136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.431136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.431136 (E_RNA) where: Base-Base interactions energy: -286.249 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.990 local terms energy: -166.191214 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -391.181701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181701 (E_RNA) where: Base-Base interactions energy: -247.954 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.030 local terms energy: -143.196777 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -14.164 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -869.027958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.027958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.027958 (E_RNA) where: Base-Base interactions energy: -618.196 where: short stacking energy: -258.774 Base-Backbone interact. energy: -1.141 local terms energy: -249.690384 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -849.394521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.394521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.394521 (E_RNA) where: Base-Base interactions energy: -587.202 where: short stacking energy: -254.483 Base-Backbone interact. energy: -0.158 local terms energy: -262.034770 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -840.146094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.146094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.146094 (E_RNA) where: Base-Base interactions energy: -580.356 where: short stacking energy: -236.683 Base-Backbone interact. energy: -0.483 local terms energy: -259.306850 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -799.745501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.745501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.745501 (E_RNA) where: Base-Base interactions energy: -570.236 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.067 local terms energy: -229.442530 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -778.913497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.913497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.913497 (E_RNA) where: Base-Base interactions energy: -545.243 where: short stacking energy: -235.924 Base-Backbone interact. energy: -1.058 local terms energy: -232.612646 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -650.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.014586 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -191.853 Base-Backbone interact. energy: -1.649 local terms energy: -205.540506 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -510.312232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.312232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.312232 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -146.497 Base-Backbone interact. energy: 0.207 local terms energy: -215.249492 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -514.216242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.216242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.216242 (E_RNA) where: Base-Base interactions energy: -332.450 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.670 local terms energy: -181.097084 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -39.727 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -441.344921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.344921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.344921 (E_RNA) where: Base-Base interactions energy: -270.909 where: short stacking energy: -127.013 Base-Backbone interact. energy: 2.627 local terms energy: -173.062662 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -18.760 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: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -428.869443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.869443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.869443 (E_RNA) where: Base-Base interactions energy: -266.813 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.142 local terms energy: -161.914577 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -878.963309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.963309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.963309 (E_RNA) where: Base-Base interactions energy: -625.408 where: short stacking energy: -251.161 Base-Backbone interact. energy: -1.242 local terms energy: -252.313694 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -67.717 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: 481 Temperature: 0.950000 Total energy: -852.449119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.449119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.449119 (E_RNA) where: Base-Base interactions energy: -599.952 where: short stacking energy: -261.294 Base-Backbone interact. energy: -1.744 local terms energy: -250.753928 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -80.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -808.058725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.058725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.058725 (E_RNA) where: Base-Base interactions energy: -564.436 where: short stacking energy: -224.712 Base-Backbone interact. energy: 0.071 local terms energy: -243.693139 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -825.607823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.607823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.607823 (E_RNA) where: Base-Base interactions energy: -586.968 where: short stacking energy: -236.845 Base-Backbone interact. energy: -1.486 local terms energy: -237.153833 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -784.342093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.342093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.342093 (E_RNA) where: Base-Base interactions energy: -538.604 where: short stacking energy: -235.481 Base-Backbone interact. energy: -0.168 local terms energy: -245.569392 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -69.454 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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -616.394904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.394904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394904 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -172.726 Base-Backbone interact. energy: -1.365 local terms energy: -193.531546 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -498.890802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.890802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890802 (E_RNA) where: Base-Base interactions energy: -323.350 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.748 local terms energy: -174.792990 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -28.996 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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -498.632394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.632394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.632394 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.576 local terms energy: -178.492507 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -30.517 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -427.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.093376 (E_RNA) where: Base-Base interactions energy: -261.292 where: short stacking energy: -133.820 Base-Backbone interact. energy: 3.106 local terms energy: -168.907480 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -25.181 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -420.686648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.686648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.686648 (E_RNA) where: Base-Base interactions energy: -263.991 where: short stacking energy: -131.622 Base-Backbone interact. energy: -1.507 local terms energy: -155.188081 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -21.876 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -894.628286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.628286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.628286 (E_RNA) where: Base-Base interactions energy: -627.977 where: short stacking energy: -255.609 Base-Backbone interact. energy: -0.512 local terms energy: -266.139960 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -72.583 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: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -834.259964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.259964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.259964 (E_RNA) where: Base-Base interactions energy: -590.157 where: short stacking energy: -253.792 Base-Backbone interact. energy: 1.019 local terms energy: -245.122214 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -71.872 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -820.964824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.964824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.964824 (E_RNA) where: Base-Base interactions energy: -577.533 where: short stacking energy: -239.820 Base-Backbone interact. energy: -0.006 local terms energy: -243.425615 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -800.880780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.880780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.880780 (E_RNA) where: Base-Base interactions energy: -563.108 where: short stacking energy: -247.025 Base-Backbone interact. energy: -1.525 local terms energy: -236.247361 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -780.367587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.367587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.367587 (E_RNA) where: Base-Base interactions energy: -535.347 where: short stacking energy: -234.352 Base-Backbone interact. energy: -0.739 local terms energy: -244.281013 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -653.799256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.799256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.799256 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -181.524 Base-Backbone interact. energy: -0.760 local terms energy: -210.996858 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -581.755129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755129 (E_RNA) where: Base-Base interactions energy: -388.439 where: short stacking energy: -172.047 Base-Backbone interact. energy: 2.673 local terms energy: -195.989089 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -45.448 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -460.323702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.323702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.323702 (E_RNA) where: Base-Base interactions energy: -291.414 where: short stacking energy: -131.939 Base-Backbone interact. energy: 0.759 local terms energy: -169.668096 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -431.122835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.122835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.122835 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.881 local terms energy: -162.961485 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -21.335 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -441.585564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.585564 (E_RNA) where: Base-Base interactions energy: -269.366 where: short stacking energy: -115.374 Base-Backbone interact. energy: -2.206 local terms energy: -170.013047 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -873.384985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.384985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.384985 (E_RNA) where: Base-Base interactions energy: -611.211 where: short stacking energy: -255.221 Base-Backbone interact. energy: -1.137 local terms energy: -261.036497 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -64.987 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -842.610577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.610577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.610577 (E_RNA) where: Base-Base interactions energy: -579.216 where: short stacking energy: -248.011 Base-Backbone interact. energy: -0.558 local terms energy: -262.837375 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -843.195660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.195660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.195660 (E_RNA) where: Base-Base interactions energy: -590.889 where: short stacking energy: -251.319 Base-Backbone interact. energy: -0.623 local terms energy: -251.683550 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -805.296037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.296037 (E_RNA) where: Base-Base interactions energy: -559.142 where: short stacking energy: -233.401 Base-Backbone interact. energy: -0.359 local terms energy: -245.794271 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -62.523 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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -753.866268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.866268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.866268 (E_RNA) where: Base-Base interactions energy: -532.914 where: short stacking energy: -224.488 Base-Backbone interact. energy: -1.177 local terms energy: -219.775221 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -59.633 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: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -693.600041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.600041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.600041 (E_RNA) where: Base-Base interactions energy: -474.782 where: short stacking energy: -205.845 Base-Backbone interact. energy: -1.281 local terms energy: -217.537229 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -552.089605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089605 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.313 local terms energy: -193.026942 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -452.653016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.653016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.653016 (E_RNA) where: Base-Base interactions energy: -274.526 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.236 local terms energy: -177.891154 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -26.146 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -460.939478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.939478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.939478 (E_RNA) where: Base-Base interactions energy: -285.907 where: short stacking energy: -130.067 Base-Backbone interact. energy: -2.126 local terms energy: -172.906495 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -441.331516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.331516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.331516 (E_RNA) where: Base-Base interactions energy: -267.779 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.066 local terms energy: -173.485940 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -865.881000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.881000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.881000 (E_RNA) where: Base-Base interactions energy: -620.894 where: short stacking energy: -265.078 Base-Backbone interact. energy: -0.684 local terms energy: -244.303316 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -867.127319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.127319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.127319 (E_RNA) where: Base-Base interactions energy: -615.210 where: short stacking energy: -246.493 Base-Backbone interact. energy: -1.563 local terms energy: -250.355050 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -813.704780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.704780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.704780 (E_RNA) where: Base-Base interactions energy: -566.849 where: short stacking energy: -235.246 Base-Backbone interact. energy: 1.677 local terms energy: -248.532398 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -811.382838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.382838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.382838 (E_RNA) where: Base-Base interactions energy: -569.610 where: short stacking energy: -248.005 Base-Backbone interact. energy: -1.563 local terms energy: -240.209968 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -66.543 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -764.650751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.650751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.650751 (E_RNA) where: Base-Base interactions energy: -538.473 where: short stacking energy: -215.133 Base-Backbone interact. energy: -0.962 local terms energy: -225.215396 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -672.531709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.531709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.531709 (E_RNA) where: Base-Base interactions energy: -454.455 where: short stacking energy: -193.761 Base-Backbone interact. energy: -2.536 local terms energy: -215.540104 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -555.414962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414962 (E_RNA) where: Base-Base interactions energy: -361.662 where: short stacking energy: -158.567 Base-Backbone interact. energy: -2.164 local terms energy: -191.588325 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -32.608 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -500.383604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.383604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.383604 (E_RNA) where: Base-Base interactions energy: -318.575 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.984 local terms energy: -180.824459 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -443.196962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.196962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196962 (E_RNA) where: Base-Base interactions energy: -279.066 where: short stacking energy: -138.319 Base-Backbone interact. energy: -1.282 local terms energy: -162.848731 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -457.680379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.680379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.680379 (E_RNA) where: Base-Base interactions energy: -276.075 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.095 local terms energy: -181.510215 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -862.048286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.048286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.048286 (E_RNA) where: Base-Base interactions energy: -605.508 where: short stacking energy: -261.653 Base-Backbone interact. energy: -3.308 local terms energy: -253.232728 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -879.163247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.163247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.163247 (E_RNA) where: Base-Base interactions energy: -606.159 where: short stacking energy: -261.435 Base-Backbone interact. energy: -1.976 local terms energy: -271.028009 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -75.262 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: 485 Temperature: 1.000000 Total energy: -806.024381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.024381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.024381 (E_RNA) where: Base-Base interactions energy: -557.178 where: short stacking energy: -237.306 Base-Backbone interact. energy: -1.363 local terms energy: -247.482934 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -68.859 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: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -793.686243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.686243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.686243 (E_RNA) where: Base-Base interactions energy: -556.539 where: short stacking energy: -253.448 Base-Backbone interact. energy: 0.260 local terms energy: -237.406369 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -71.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -786.648780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.648780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.648780 (E_RNA) where: Base-Base interactions energy: -546.085 where: short stacking energy: -225.628 Base-Backbone interact. energy: -1.830 local terms energy: -238.733646 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -674.141298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.141298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.141298 (E_RNA) where: Base-Base interactions energy: -465.382 where: short stacking energy: -202.103 Base-Backbone interact. energy: 2.266 local terms energy: -211.025836 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -602.337405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337405 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -183.299 Base-Backbone interact. energy: -1.017 local terms energy: -202.870651 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -453.456909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.456909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.456909 (E_RNA) where: Base-Base interactions energy: -289.081 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.698 local terms energy: -163.677931 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -17.783 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -454.453753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.453753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.453753 (E_RNA) where: Base-Base interactions energy: -307.659 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.271 local terms energy: -146.523210 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -450.000046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.000046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.000046 (E_RNA) where: Base-Base interactions energy: -271.871 where: short stacking energy: -132.342 Base-Backbone interact. energy: 2.143 local terms energy: -180.271695 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -30.915 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: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -885.680260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.680260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.680260 (E_RNA) where: Base-Base interactions energy: -617.017 where: short stacking energy: -256.063 Base-Backbone interact. energy: -1.191 local terms energy: -267.472654 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -847.241466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.241466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.241466 (E_RNA) where: Base-Base interactions energy: -587.532 where: short stacking energy: -245.407 Base-Backbone interact. energy: -2.238 local terms energy: -257.471032 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -73.528 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: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -826.551336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.551336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.551336 (E_RNA) where: Base-Base interactions energy: -581.098 where: short stacking energy: -244.371 Base-Backbone interact. energy: 2.546 local terms energy: -247.999188 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -784.631221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.631221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.631221 (E_RNA) where: Base-Base interactions energy: -534.481 where: short stacking energy: -238.321 Base-Backbone interact. energy: -0.770 local terms energy: -249.379845 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -70.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -779.240807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.240807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.240807 (E_RNA) where: Base-Base interactions energy: -552.435 where: short stacking energy: -227.361 Base-Backbone interact. energy: -1.154 local terms energy: -225.652045 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -60.386 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -697.639305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.639305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.639305 (E_RNA) where: Base-Base interactions energy: -476.714 where: short stacking energy: -210.817 Base-Backbone interact. energy: -0.171 local terms energy: -220.753361 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -565.794459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794459 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.181 local terms energy: -190.781613 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -463.877908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.877908 (E_RNA) where: Base-Base interactions energy: -278.091 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.113 local terms energy: -185.674653 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -26.710 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -412.647988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.647988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.647988 (E_RNA) where: Base-Base interactions energy: -253.480 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.821 local terms energy: -158.346655 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -442.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.832436 (E_RNA) where: Base-Base interactions energy: -255.416 where: short stacking energy: -121.627 Base-Backbone interact. energy: -1.330 local terms energy: -186.086517 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -894.072432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.072432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.072432 (E_RNA) where: Base-Base interactions energy: -632.209 where: short stacking energy: -255.267 Base-Backbone interact. energy: -1.009 local terms energy: -260.853916 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -838.728187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.728187 (E_RNA) where: Base-Base interactions energy: -590.606 where: short stacking energy: -250.054 Base-Backbone interact. energy: -0.516 local terms energy: -247.606947 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -813.368991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.368991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.368991 (E_RNA) where: Base-Base interactions energy: -566.773 where: short stacking energy: -241.841 Base-Backbone interact. energy: -1.759 local terms energy: -244.836849 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -71.137 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -797.609351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.609351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.609351 (E_RNA) where: Base-Base interactions energy: -561.455 where: short stacking energy: -220.847 Base-Backbone interact. energy: -1.562 local terms energy: -234.592605 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -769.594714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.594714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.594714 (E_RNA) where: Base-Base interactions energy: -518.517 where: short stacking energy: -223.932 Base-Backbone interact. energy: -0.302 local terms energy: -250.776383 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -667.151793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.151793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.151793 (E_RNA) where: Base-Base interactions energy: -478.459 where: short stacking energy: -209.964 Base-Backbone interact. energy: -0.164 local terms energy: -188.528646 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -589.793410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793410 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.316 local terms energy: -210.342525 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -440.757197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.757197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757197 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -144.441 Base-Backbone interact. energy: -1.493 local terms energy: -180.270355 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -397.228841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.228841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.228841 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -108.789 Base-Backbone interact. energy: -1.599 local terms energy: -166.903090 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -443.684914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.684914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.684914 (E_RNA) where: Base-Base interactions energy: -288.617 where: short stacking energy: -145.144 Base-Backbone interact. energy: 2.575 local terms energy: -157.643134 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -18.050 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -878.459633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.459633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.459633 (E_RNA) where: Base-Base interactions energy: -613.457 where: short stacking energy: -260.417 Base-Backbone interact. energy: -1.778 local terms energy: -263.224627 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -75.036 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -843.900514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.900514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.900514 (E_RNA) where: Base-Base interactions energy: -586.623 where: short stacking energy: -250.304 Base-Backbone interact. energy: -1.055 local terms energy: -256.221924 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -67.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -806.012663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.012663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.012663 (E_RNA) where: Base-Base interactions energy: -565.350 where: short stacking energy: -240.015 Base-Backbone interact. energy: -0.697 local terms energy: -239.965590 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -61.075 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -801.277823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.277823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.277823 (E_RNA) where: Base-Base interactions energy: -560.152 where: short stacking energy: -235.535 Base-Backbone interact. energy: -1.561 local terms energy: -239.563967 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -65.863 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: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -722.295321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.295321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.295321 (E_RNA) where: Base-Base interactions energy: -482.097 where: short stacking energy: -220.955 Base-Backbone interact. energy: -0.447 local terms energy: -239.750620 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -737.112443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.112443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.112443 (E_RNA) where: Base-Base interactions energy: -518.965 where: short stacking energy: -218.746 Base-Backbone interact. energy: -1.271 local terms energy: -216.876540 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -541.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871919 (E_RNA) where: Base-Base interactions energy: -362.183 where: short stacking energy: -164.109 Base-Backbone interact. energy: -1.174 local terms energy: -178.515819 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -32.933 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -424.266074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.266074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.266074 (E_RNA) where: Base-Base interactions energy: -275.121 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.299 local terms energy: -148.845763 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -19.437 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: 488 Temperature: 1.300000 Total energy: -513.669021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.669021 (E_RNA) where: Base-Base interactions energy: -326.211 where: short stacking energy: -131.928 Base-Backbone interact. energy: 0.316 local terms energy: -187.774565 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -405.932219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.932219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.932219 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -114.731 Base-Backbone interact. energy: -1.539 local terms energy: -166.091724 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -22.937 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -907.768725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.768725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.768725 (E_RNA) where: Base-Base interactions energy: -633.342 where: short stacking energy: -268.291 Base-Backbone interact. energy: -1.123 local terms energy: -273.303093 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -79.560 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -837.140602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.140602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.140602 (E_RNA) where: Base-Base interactions energy: -574.255 where: short stacking energy: -246.047 Base-Backbone interact. energy: -1.374 local terms energy: -261.511438 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -836.532659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.532659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.532659 (E_RNA) where: Base-Base interactions energy: -577.112 where: short stacking energy: -251.159 Base-Backbone interact. energy: 0.428 local terms energy: -259.848201 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -811.527896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.527896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.527896 (E_RNA) where: Base-Base interactions energy: -583.338 where: short stacking energy: -237.473 Base-Backbone interact. energy: -1.574 local terms energy: -226.615728 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -734.924239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.924239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.924239 (E_RNA) where: Base-Base interactions energy: -514.835 where: short stacking energy: -207.582 Base-Backbone interact. energy: 1.754 local terms energy: -221.843166 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -717.839877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.839877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.839877 (E_RNA) where: Base-Base interactions energy: -504.084 where: short stacking energy: -227.257 Base-Backbone interact. energy: -0.666 local terms energy: -213.089481 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -612.909781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.909781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.909781 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -180.738 Base-Backbone interact. energy: -0.467 local terms energy: -188.775568 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -36.395 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: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -529.987990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.987990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987990 (E_RNA) where: Base-Base interactions energy: -333.395 where: short stacking energy: -156.059 Base-Backbone interact. energy: 0.230 local terms energy: -196.822272 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -449.212652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.212652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.212652 (E_RNA) where: Base-Base interactions energy: -262.349 where: short stacking energy: -117.064 Base-Backbone interact. energy: 0.650 local terms energy: -187.513310 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -421.424380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.424380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.424380 (E_RNA) where: Base-Base interactions energy: -269.079 where: short stacking energy: -139.111 Base-Backbone interact. energy: 0.529 local terms energy: -152.874164 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -21.274 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -879.204883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.204883 (E_RNA) where: Base-Base interactions energy: -611.402 where: short stacking energy: -262.934 Base-Backbone interact. energy: -1.659 local terms energy: -266.143892 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -75.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -837.479649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.479649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.479649 (E_RNA) where: Base-Base interactions energy: -584.616 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.993 local terms energy: -251.870717 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -66.923 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -826.272270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.272270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.272270 (E_RNA) where: Base-Base interactions energy: -589.285 where: short stacking energy: -241.456 Base-Backbone interact. energy: -0.838 local terms energy: -236.149131 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -62.457 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -793.464479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.464479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.464479 (E_RNA) where: Base-Base interactions energy: -554.662 where: short stacking energy: -238.624 Base-Backbone interact. energy: -1.399 local terms energy: -237.403338 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -66.572 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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -765.090392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.090392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.090392 (E_RNA) where: Base-Base interactions energy: -532.215 where: short stacking energy: -221.956 Base-Backbone interact. energy: -1.730 local terms energy: -231.145435 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -684.535009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.535009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.535009 (E_RNA) where: Base-Base interactions energy: -475.030 where: short stacking energy: -207.351 Base-Backbone interact. energy: -0.443 local terms energy: -209.061935 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -600.235246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235246 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -181.203 Base-Backbone interact. energy: -0.041 local terms energy: -198.859378 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -41.381 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -499.698358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.698358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698358 (E_RNA) where: Base-Base interactions energy: -323.697 where: short stacking energy: -151.350 Base-Backbone interact. energy: 0.634 local terms energy: -176.634635 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -29.516 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: 490 Temperature: 1.300000 Total energy: -448.529549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.529549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.529549 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.474 local terms energy: -169.804531 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -382.631084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.631084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.631084 (E_RNA) where: Base-Base interactions energy: -238.417 where: short stacking energy: -100.216 Base-Backbone interact. energy: 1.589 local terms energy: -145.802305 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -899.696429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.696429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.696429 (E_RNA) where: Base-Base interactions energy: -626.710 where: short stacking energy: -264.498 Base-Backbone interact. energy: -2.863 local terms energy: -270.123132 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -75.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -849.923788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.923788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.923788 (E_RNA) where: Base-Base interactions energy: -593.005 where: short stacking energy: -228.536 Base-Backbone interact. energy: 1.772 local terms energy: -258.690702 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -66.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -833.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.717674 (E_RNA) where: Base-Base interactions energy: -590.988 where: short stacking energy: -230.625 Base-Backbone interact. energy: -0.679 local terms energy: -242.050809 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -765.534266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.534266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.534266 (E_RNA) where: Base-Base interactions energy: -543.832 where: short stacking energy: -234.162 Base-Backbone interact. energy: -0.212 local terms energy: -221.489799 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -768.387950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.387950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.387950 (E_RNA) where: Base-Base interactions energy: -524.140 where: short stacking energy: -221.782 Base-Backbone interact. energy: -1.566 local terms energy: -242.681262 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -660.483793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.483793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.483793 (E_RNA) where: Base-Base interactions energy: -462.501 where: short stacking energy: -197.472 Base-Backbone interact. energy: -0.304 local terms energy: -197.678687 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -598.147085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.147085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147085 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -184.711 Base-Backbone interact. energy: -0.513 local terms energy: -196.622931 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -533.386204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386204 (E_RNA) where: Base-Base interactions energy: -344.543 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.805 local terms energy: -188.038457 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -464.517479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.517479 (E_RNA) where: Base-Base interactions energy: -277.047 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.880 local terms energy: -186.590818 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -22.774 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -430.090920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.090920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.090920 (E_RNA) where: Base-Base interactions energy: -278.609 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.445 local terms energy: -151.036136 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -881.103558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.103558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.103558 (E_RNA) where: Base-Base interactions energy: -624.904 where: short stacking energy: -252.087 Base-Backbone interact. energy: -1.234 local terms energy: -254.965299 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -833.341393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.341393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.341393 (E_RNA) where: Base-Base interactions energy: -580.790 where: short stacking energy: -234.253 Base-Backbone interact. energy: 0.263 local terms energy: -252.813776 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -825.024389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.024389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.024389 (E_RNA) where: Base-Base interactions energy: -587.153 where: short stacking energy: -242.783 Base-Backbone interact. energy: -0.290 local terms energy: -237.581406 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -66.810 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -760.922208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.922208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.922208 (E_RNA) where: Base-Base interactions energy: -536.433 where: short stacking energy: -218.424 Base-Backbone interact. energy: -1.099 local terms energy: -223.390175 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -787.481348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.481348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.481348 (E_RNA) where: Base-Base interactions energy: -555.829 where: short stacking energy: -235.434 Base-Backbone interact. energy: -1.945 local terms energy: -229.706723 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -64.730 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: 492 Temperature: 1.150000 Total energy: -678.947967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.947967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.947967 (E_RNA) where: Base-Base interactions energy: -462.507 where: short stacking energy: -188.747 Base-Backbone interact. energy: 0.909 local terms energy: -217.349977 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -43.481 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: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -631.927037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.927037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.927037 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -187.845 Base-Backbone interact. energy: -0.451 local terms energy: -214.018996 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -54.207 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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -500.682326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.682326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.682326 (E_RNA) where: Base-Base interactions energy: -300.057 where: short stacking energy: -136.618 Base-Backbone interact. energy: -0.699 local terms energy: -199.925730 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -452.557443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.557443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.557443 (E_RNA) where: Base-Base interactions energy: -275.003 where: short stacking energy: -111.503 Base-Backbone interact. energy: -1.428 local terms energy: -176.126739 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -410.730641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.730641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.730641 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -120.355 Base-Backbone interact. energy: 1.121 local terms energy: -166.430839 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -873.327874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.327874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.327874 (E_RNA) where: Base-Base interactions energy: -617.266 where: short stacking energy: -263.619 Base-Backbone interact. energy: -0.782 local terms energy: -255.279056 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -74.390 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -849.802770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.802770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.802770 (E_RNA) where: Base-Base interactions energy: -593.505 where: short stacking energy: -234.876 Base-Backbone interact. energy: -2.235 local terms energy: -254.062648 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -812.491626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.491626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.491626 (E_RNA) where: Base-Base interactions energy: -579.944 where: short stacking energy: -245.373 Base-Backbone interact. energy: -1.889 local terms energy: -230.658623 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -63.410 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -807.939161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.939161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.939161 (E_RNA) where: Base-Base interactions energy: -568.111 where: short stacking energy: -251.542 Base-Backbone interact. energy: -0.905 local terms energy: -238.922908 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -74.186 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: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -762.115511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.115511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.115511 (E_RNA) where: Base-Base interactions energy: -519.717 where: short stacking energy: -229.396 Base-Backbone interact. energy: -0.178 local terms energy: -242.220480 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -664.801969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.801969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801969 (E_RNA) where: Base-Base interactions energy: -453.567 where: short stacking energy: -184.392 Base-Backbone interact. energy: -1.040 local terms energy: -210.194928 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -649.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.118976 (E_RNA) where: Base-Base interactions energy: -454.415 where: short stacking energy: -187.716 Base-Backbone interact. energy: -1.357 local terms energy: -193.347437 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -473.376301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.376301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376301 (E_RNA) where: Base-Base interactions energy: -296.559 where: short stacking energy: -135.075 Base-Backbone interact. energy: -1.817 local terms energy: -175.000120 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -28.291 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -400.235523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.235523 (E_RNA) where: Base-Base interactions energy: -252.596 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.597 local terms energy: -147.043389 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -352.155047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.155047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.155047 (E_RNA) where: Base-Base interactions energy: -221.234 where: short stacking energy: -106.681 Base-Backbone interact. energy: -1.231 local terms energy: -129.689489 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -876.999619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.999619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.999619 (E_RNA) where: Base-Base interactions energy: -612.971 where: short stacking energy: -245.519 Base-Backbone interact. energy: -1.643 local terms energy: -262.385767 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -69.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -869.467108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.467108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.467108 (E_RNA) where: Base-Base interactions energy: -610.109 where: short stacking energy: -237.215 Base-Backbone interact. energy: 2.159 local terms energy: -261.517177 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -821.504793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.504793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.504793 (E_RNA) where: Base-Base interactions energy: -565.094 where: short stacking energy: -240.097 Base-Backbone interact. energy: -0.566 local terms energy: -255.845199 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -71.426 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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -804.089284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.089284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.089284 (E_RNA) where: Base-Base interactions energy: -545.679 where: short stacking energy: -231.813 Base-Backbone interact. energy: -1.551 local terms energy: -256.859984 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -68.026 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -733.508832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.508832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.508832 (E_RNA) where: Base-Base interactions energy: -508.707 where: short stacking energy: -211.207 Base-Backbone interact. energy: -0.788 local terms energy: -224.014034 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -655.156241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.156241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.156241 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -194.705 Base-Backbone interact. energy: 0.158 local terms energy: -209.794381 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -48.235 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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -634.001026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.001026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.001026 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.364 local terms energy: -192.259642 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -479.982096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.982096 (E_RNA) where: Base-Base interactions energy: -288.341 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.227 local terms energy: -191.414564 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -26.965 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: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -415.877989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.877989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.877989 (E_RNA) where: Base-Base interactions energy: -263.282 where: short stacking energy: -124.045 Base-Backbone interact. energy: 0.151 local terms energy: -152.747162 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -323.681117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.681117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.681117 (E_RNA) where: Base-Base interactions energy: -185.976 where: short stacking energy: -77.570 Base-Backbone interact. energy: 0.189 local terms energy: -137.893838 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -871.884129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.884129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.884129 (E_RNA) where: Base-Base interactions energy: -612.983 where: short stacking energy: -249.774 Base-Backbone interact. energy: -0.349 local terms energy: -258.551789 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -862.691436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.691436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.691436 (E_RNA) where: Base-Base interactions energy: -599.186 where: short stacking energy: -257.775 Base-Backbone interact. energy: -1.118 local terms energy: -262.387192 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -81.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -798.092018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.092018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.092018 (E_RNA) where: Base-Base interactions energy: -567.526 where: short stacking energy: -234.792 Base-Backbone interact. energy: -0.901 local terms energy: -229.665413 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -787.474670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.474670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.474670 (E_RNA) where: Base-Base interactions energy: -548.527 where: short stacking energy: -223.466 Base-Backbone interact. energy: -1.828 local terms energy: -237.119342 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -725.887328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.887328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.887328 (E_RNA) where: Base-Base interactions energy: -502.833 where: short stacking energy: -207.763 Base-Backbone interact. energy: -0.342 local terms energy: -222.712264 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -645.248983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.248983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.248983 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -192.464 Base-Backbone interact. energy: -0.800 local terms energy: -209.172922 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -607.415620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.415620 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -181.401 Base-Backbone interact. energy: 1.013 local terms energy: -190.820332 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.513 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: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -448.801267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.801267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.801267 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.355 local terms energy: -183.618778 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -419.837677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.837677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.837677 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -127.314 Base-Backbone interact. energy: 0.215 local terms energy: -160.538970 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -20.925 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -352.357553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.357553 (E_RNA) where: Base-Base interactions energy: -184.751 where: short stacking energy: -113.061 Base-Backbone interact. energy: -2.782 local terms energy: -164.824470 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -16.958 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -879.006791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.006791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.006791 (E_RNA) where: Base-Base interactions energy: -605.396 where: short stacking energy: -244.673 Base-Backbone interact. energy: -0.413 local terms energy: -273.198308 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -859.750077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.750077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.750077 (E_RNA) where: Base-Base interactions energy: -599.754 where: short stacking energy: -245.937 Base-Backbone interact. energy: -0.447 local terms energy: -259.549053 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -812.388904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.388904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.388904 (E_RNA) where: Base-Base interactions energy: -559.822 where: short stacking energy: -234.397 Base-Backbone interact. energy: -0.458 local terms energy: -252.108731 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -789.459386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.459386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.459386 (E_RNA) where: Base-Base interactions energy: -549.800 where: short stacking energy: -228.293 Base-Backbone interact. energy: -1.245 local terms energy: -238.414880 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -65.560 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -722.222502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.222502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.222502 (E_RNA) where: Base-Base interactions energy: -479.589 where: short stacking energy: -202.213 Base-Backbone interact. energy: 0.840 local terms energy: -243.472937 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -669.810975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.810975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.810975 (E_RNA) where: Base-Base interactions energy: -468.196 where: short stacking energy: -197.372 Base-Backbone interact. energy: -1.789 local terms energy: -199.826015 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -689.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.582530 (E_RNA) where: Base-Base interactions energy: -474.621 where: short stacking energy: -204.238 Base-Backbone interact. energy: -0.004 local terms energy: -214.956786 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -473.852967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.852967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852967 (E_RNA) where: Base-Base interactions energy: -292.056 where: short stacking energy: -133.816 Base-Backbone interact. energy: -1.189 local terms energy: -180.608738 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -416.101826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.101826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.101826 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.443 local terms energy: -149.838163 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -336.640739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.640739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.640739 (E_RNA) where: Base-Base interactions energy: -177.668 where: short stacking energy: -102.971 Base-Backbone interact. energy: -1.545 local terms energy: -157.427820 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -877.065414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.065414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.065414 (E_RNA) where: Base-Base interactions energy: -624.286 where: short stacking energy: -249.207 Base-Backbone interact. energy: 0.144 local terms energy: -252.923320 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -67.034 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -863.482047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.482047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.482047 (E_RNA) where: Base-Base interactions energy: -613.394 where: short stacking energy: -262.115 Base-Backbone interact. energy: 0.541 local terms energy: -250.629296 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -73.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -808.340809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.340809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.340809 (E_RNA) where: Base-Base interactions energy: -576.956 where: short stacking energy: -226.434 Base-Backbone interact. energy: -1.748 local terms energy: -229.636511 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -799.369128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.369128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.369128 (E_RNA) where: Base-Base interactions energy: -550.243 where: short stacking energy: -225.709 Base-Backbone interact. energy: -0.367 local terms energy: -248.759107 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -66.409 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: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -744.337739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.337739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.337739 (E_RNA) where: Base-Base interactions energy: -503.978 where: short stacking energy: -217.950 Base-Backbone interact. energy: -0.185 local terms energy: -240.174353 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -65.536 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: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -700.722489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.722489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.722489 (E_RNA) where: Base-Base interactions energy: -465.630 where: short stacking energy: -217.094 Base-Backbone interact. energy: -0.806 local terms energy: -234.286175 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -639.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.518567 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -189.818 Base-Backbone interact. energy: 1.395 local terms energy: -216.720958 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -475.838604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.838604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.838604 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -144.413 Base-Backbone interact. energy: -1.004 local terms energy: -180.870498 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -20.637 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -424.441215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.441215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.441215 (E_RNA) where: Base-Base interactions energy: -281.356 where: short stacking energy: -115.492 Base-Backbone interact. energy: -1.582 local terms energy: -141.503574 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -331.247883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247883 (E_RNA) where: Base-Base interactions energy: -187.697 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.462 local terms energy: -143.088133 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -890.210131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.210131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.210131 (E_RNA) where: Base-Base interactions energy: -626.813 where: short stacking energy: -259.663 Base-Backbone interact. energy: -1.752 local terms energy: -261.645163 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -70.142 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -849.897026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.897026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.897026 (E_RNA) where: Base-Base interactions energy: -610.694 where: short stacking energy: -246.420 Base-Backbone interact. energy: -0.124 local terms energy: -239.078753 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -66.455 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -825.742935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.742935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.742935 (E_RNA) where: Base-Base interactions energy: -562.284 where: short stacking energy: -236.696 Base-Backbone interact. energy: -1.359 local terms energy: -262.099854 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -71.750 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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -775.349111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.349111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.349111 (E_RNA) where: Base-Base interactions energy: -548.124 where: short stacking energy: -217.380 Base-Backbone interact. energy: -1.951 local terms energy: -225.273898 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -768.665332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.665332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.665332 (E_RNA) where: Base-Base interactions energy: -527.075 where: short stacking energy: -217.749 Base-Backbone interact. energy: -0.643 local terms energy: -240.947981 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -722.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.410465 (E_RNA) where: Base-Base interactions energy: -498.372 where: short stacking energy: -204.129 Base-Backbone interact. energy: -0.595 local terms energy: -223.443378 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -60.249 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: 498 Temperature: 1.200000 Total energy: -632.013376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.013376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.013376 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -181.557 Base-Backbone interact. energy: 0.144 local terms energy: -205.608262 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -44.981 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: 498 Temperature: 1.250000 Total energy: -480.680212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.680212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680212 (E_RNA) where: Base-Base interactions energy: -299.120 where: short stacking energy: -154.202 Base-Backbone interact. energy: -1.351 local terms energy: -180.209102 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -25.948 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -481.680221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.680221 (E_RNA) where: Base-Base interactions energy: -322.081 where: short stacking energy: -141.488 Base-Backbone interact. energy: 1.743 local terms energy: -161.342292 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -28.188 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -358.961015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.961015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.961015 (E_RNA) where: Base-Base interactions energy: -199.515 where: short stacking energy: -116.998 Base-Backbone interact. energy: -0.905 local terms energy: -158.541159 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -898.146780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.146780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.146780 (E_RNA) where: Base-Base interactions energy: -633.122 where: short stacking energy: -259.778 Base-Backbone interact. energy: 0.981 local terms energy: -266.006515 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -855.212903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.212903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.212903 (E_RNA) where: Base-Base interactions energy: -594.825 where: short stacking energy: -254.890 Base-Backbone interact. energy: 0.365 local terms energy: -260.752166 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -75.568 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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -828.605101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.605101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.605101 (E_RNA) where: Base-Base interactions energy: -589.281 where: short stacking energy: -224.894 Base-Backbone interact. energy: -0.284 local terms energy: -239.039839 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -789.836975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.836975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.836975 (E_RNA) where: Base-Base interactions energy: -556.166 where: short stacking energy: -221.603 Base-Backbone interact. energy: -0.131 local terms energy: -233.539451 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -766.314200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.314200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.314200 (E_RNA) where: Base-Base interactions energy: -532.172 where: short stacking energy: -233.472 Base-Backbone interact. energy: 1.692 local terms energy: -235.833996 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -690.733920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.733920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.733920 (E_RNA) where: Base-Base interactions energy: -477.691 where: short stacking energy: -204.076 Base-Backbone interact. energy: 0.413 local terms energy: -213.456375 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -659.948879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.948879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.948879 (E_RNA) where: Base-Base interactions energy: -456.512 where: short stacking energy: -194.792 Base-Backbone interact. energy: -0.540 local terms energy: -202.896480 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -455.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.200446 (E_RNA) where: Base-Base interactions energy: -274.498 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.702 local terms energy: -180.000944 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -461.978677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.978677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.978677 (E_RNA) where: Base-Base interactions energy: -295.689 where: short stacking energy: -131.366 Base-Backbone interact. energy: 1.795 local terms energy: -168.085257 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -323.698811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.698811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.698811 (E_RNA) where: Base-Base interactions energy: -151.067 where: short stacking energy: -80.360 Base-Backbone interact. energy: 2.401 local terms energy: -175.033221 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -12.657 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: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -892.073353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.073353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.073353 (E_RNA) where: Base-Base interactions energy: -627.079 where: short stacking energy: -258.104 Base-Backbone interact. energy: -1.368 local terms energy: -263.627093 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -72.288 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: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -830.084046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.084046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.084046 (E_RNA) where: Base-Base interactions energy: -593.902 where: short stacking energy: -249.884 Base-Backbone interact. energy: -1.609 local terms energy: -234.573871 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -72.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -817.296833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.296833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.296833 (E_RNA) where: Base-Base interactions energy: -583.395 where: short stacking energy: -233.990 Base-Backbone interact. energy: -0.662 local terms energy: -233.239796 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -817.606457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.606457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.606457 (E_RNA) where: Base-Base interactions energy: -584.999 where: short stacking energy: -235.264 Base-Backbone interact. energy: -1.978 local terms energy: -230.629622 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -758.637669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.637669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.637669 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -225.766 Base-Backbone interact. energy: -1.137 local terms energy: -232.941180 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -671.892315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.892315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.892315 (E_RNA) where: Base-Base interactions energy: -451.586 where: short stacking energy: -188.278 Base-Backbone interact. energy: -0.319 local terms energy: -219.988093 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -45.606 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -647.294572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.294572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.294572 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -187.500 Base-Backbone interact. energy: -0.823 local terms energy: -211.553569 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -525.145569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.145569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145569 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.639 local terms energy: -200.678922 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -37.053 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: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -434.832046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.832046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.832046 (E_RNA) where: Base-Base interactions energy: -275.762 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.673 local terms energy: -158.397783 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -326.862816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.862816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.862816 (E_RNA) where: Base-Base interactions energy: -186.400 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.589 local terms energy: -139.874023 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -899.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.503064 (E_RNA) where: Base-Base interactions energy: -642.146 where: short stacking energy: -261.392 Base-Backbone interact. energy: -1.683 local terms energy: -255.674195 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -73.381 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: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -830.106802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.106802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.106802 (E_RNA) where: Base-Base interactions energy: -579.406 where: short stacking energy: -230.423 Base-Backbone interact. energy: -0.571 local terms energy: -250.130250 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -824.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.222659 (E_RNA) where: Base-Base interactions energy: -570.200 where: short stacking energy: -246.902 Base-Backbone interact. energy: 0.307 local terms energy: -254.329435 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -74.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -812.353048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.353048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.353048 (E_RNA) where: Base-Base interactions energy: -578.706 where: short stacking energy: -212.632 Base-Backbone interact. energy: -1.813 local terms energy: -231.833617 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -743.789790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.789790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.789790 (E_RNA) where: Base-Base interactions energy: -515.926 where: short stacking energy: -230.446 Base-Backbone interact. energy: -0.914 local terms energy: -226.949905 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -67.697 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: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -667.467634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.467634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.467634 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.941 local terms energy: -220.277118 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -649.502945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.502945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.502945 (E_RNA) where: Base-Base interactions energy: -449.761 where: short stacking energy: -195.776 Base-Backbone interact. energy: 1.640 local terms energy: -201.381275 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -41.744 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: 501 Temperature: 1.250000 Total energy: -514.864369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864369 (E_RNA) where: Base-Base interactions energy: -333.067 where: short stacking energy: -162.000 Base-Backbone interact. energy: 0.347 local terms energy: -182.143995 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -35.752 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: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -424.449433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.449433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.449433 (E_RNA) where: Base-Base interactions energy: -260.518 where: short stacking energy: -115.106 Base-Backbone interact. energy: -2.165 local terms energy: -161.767135 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -321.291129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.291129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.291129 (E_RNA) where: Base-Base interactions energy: -178.025 where: short stacking energy: -98.505 Base-Backbone interact. energy: -0.814 local terms energy: -142.451794 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -10.708 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 34635638 moves confirmed later: 37792481 all moves confirmed: 72428119 percent of confirmed moves: 9.053515 current total energy: -835.482892 recalc. total energy: -835.482892 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31745522 moves confirmed later: 33969648 all moves confirmed: 65715170 percent of confirmed moves: 8.214396 current total energy: -775.475617 recalc. total energy: -775.475617 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 35698241 moves confirmed later: 38969998 all moves confirmed: 74668239 percent of confirmed moves: 9.333530 current total energy: -741.933780 recalc. total energy: -741.933780 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 60347778 moves confirmed later: 71008718 all moves confirmed: 131356496 percent of confirmed moves: 16.419562 current total energy: -685.438965 recalc. total energy: -685.438965 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 48136023 moves confirmed later: 54872825 all moves confirmed: 103008848 percent of confirmed moves: 12.876106 current total energy: -687.706164 recalc. total energy: -687.706164 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 55657340 moves confirmed later: 65046426 all moves confirmed: 120703766 percent of confirmed moves: 15.087971 current total energy: -584.991852 recalc. total energy: -584.991852 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 53799963 moves confirmed later: 62591432 all moves confirmed: 116391395 percent of confirmed moves: 14.548924 current total energy: -579.244696 recalc. total energy: -579.244696 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 67694161 moves confirmed later: 80873313 all moves confirmed: 148567474 percent of confirmed moves: 18.570934 current total energy: -403.900606 recalc. total energy: -403.900606 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 53176583 moves confirmed later: 61745237 all moves confirmed: 114921820 percent of confirmed moves: 14.365227 current total energy: -324.572454 recalc. total energy: -324.572454 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 54659933 moves confirmed later: 63711762 all moves confirmed: 118371695 percent of confirmed moves: 14.796462 current total energy: -241.210545 recalc. total energy: -241.210545 out arg RESULTS//1/WT_RNA-df6ff271_01 Time of doing 8000000 iterations: 12359.080 seconds